Substances (GSRS)

2,2'-(1,3-PHENYLENE)BIS(5,6-DIHYDRO-4H-THIENO(2,3-D)(1,3)OXAZIN-4-ONE

Also: NSC-354314

chemicalUNII X5Q4726NIG
Open FDA's page for this record
Substance class
chemical
Definition type
PRIMARY
Definition level
COMPLETE
Uuid
b92b24d6-c08c-43ef-9bd7-ec52efa1ee0b
Version
7
UNII
X5Q4726NIG
Codes
  1. Uuid
    b876fc75-7dd8-47ec-8e71-e4fb7546967f
    Code
    81930-86-1
    Type
    PRIMARY
    Url
    https://commonchemistry.cas.org/detail?cas_rn=81930-86-1
    Code system
    CAS
    References
    1373f70a-215a-4ea4-b77d-196acbbe3e71, 1e7ce514-845c-45bb-9d50-d82d6b06c3d0
  2. Uuid
    ed1bd4ea-b6fa-4efd-a436-f240238f9681
    Code
    337215
    Type
    PRIMARY
    Url
    https://pubchem.ncbi.nlm.nih.gov/compound/337215
    Code system
    PUBCHEM
    References
    1373f70a-215a-4ea4-b77d-196acbbe3e71
  3. Uuid
    de33c046-0f4d-be2b-cd5c-868a8821d843
    Code
    DTXSID50231468
    Type
    PRIMARY
    Url
    https://comptox.epa.gov/dashboard/chemical/details/DTXSID50231468
    Code system
    EPA CompTox
    References
    e7f75c0e-39c3-d247-af44-1c5d957b82da
  4. Uuid
    323c9724-d91d-4e80-97d1-0649cb242ecc
    Code
    X5Q4726NIG
    Type
    PRIMARY
    Code system
    FDA UNII
  5. Uuid
    e8982209-d5f1-cc98-2403-2980bd1c2688
    Code
    354314
    Type
    PRIMARY
    Url
    https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=354314
    Code system
    NSC
    References
    2b403497-65c5-3abc-90cb-45bf3a54093a
Names
  1. Uuid
    6863f845-6acd-4c57-8298-b0f2da991427
    Name
    2,2'-(1,3-PHENYLENE)BIS(5,6-DIHYDRO-4H-THIENO(2,3-D)(1,3)OXAZIN-4-ONE
    StdName
    2,2'-(1,3-PHENYLENE)BIS(5,6-DIHYDRO-4H-THIENO(2,3-D)(1,3)OXAZIN-4-ONE
    Type
    sys
    Preferred
    false
    Display name
    true
    Languages
    en
    References
    e21f3916-fff5-4814-8852-071c63c7a605, 4dc39da2-b03f-426d-b686-b0f58cca26bb
  2. Uuid
    dc413fb3-43b3-476f-af16-fc186bd84cb7
    Name
    NSC-354314
    StdName
    NSC-354314
    Type
    cd
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    e21f3916-fff5-4814-8852-071c63c7a605, 4dc39da2-b03f-426d-b686-b0f58cca26bb
References
  1. Uuid
    4dc39da2-b03f-426d-b686-b0f58cca26bb
    Citation
    CHEMID
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  2. Uuid
    e21f3916-fff5-4814-8852-071c63c7a605
    Citation
    CHEMID
    Doc type
    CHEMID
    Public domain
    true
    Tags
    NOMEN
  3. Uuid
    1373f70a-215a-4ea4-b77d-196acbbe3e71
    Citation
    SRS CODE IMPORT
    Doc type
    SRS
    Public domain
    true
    Document date
    1493394128000
    Tags
    NOMEN
  4. Uuid
    e7f75c0e-39c3-d247-af44-1c5d957b82da
    Citation
    WEBSITE
    Url
    https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=81930-86-1
    Doc type
    WEBSITE
    Public domain
    true
    Tags
    NOMEN, PUBLIC_DOMAIN_RELEASE
  5. Uuid
    f545bc7e-6b2c-7912-142a-37a35f2850bf
    Citation
    STN
    Doc type
    STN (SCIFINDER)
    Public domain
    true
    Tags
    NOMEN, PUBLIC_DOMAIN_RELEASE
  6. Uuid
    1e7ce514-845c-45bb-9d50-d82d6b06c3d0
    Citation
    STN
    Doc type
    STN (SCIFINDER)
    Public domain
    true
  7. Uuid
    2b403497-65c5-3abc-90cb-45bf3a54093a
    Citation
    NCI
    Doc type
    NCI DRUG DICTIONARY
    Public domain
    true
Moieties
  1. Uuid
    d35a6b8f-717f-4a01-8dc2-27774d8abdce
    ID
    d35a6b8f-717f-4a01-8dc2-27774d8abdce
    Smiles
    c1cc(cc(c1)-c2nc3c(CCS3)c(=O)o2)-c4nc5c(CCS5)c(=O)o4
    Formula
    C18H12N2O4S2
    Atropisomerism
    No
    Charge
    0
    Count
    1
    Stereochemistry
    ACHIRAL
    Defined stereo
    0
    Ez centers
    0
    Molecular weight
    384.4317
    Optical activity
    NONE
    Stereo centers
    0
    Molfile

    Marvin 01132110552D 26 30 0 0 0 0 999 V2000 0.4125 2.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 2.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 1.7187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 0.5018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 4.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 1.7187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 0.5018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5522 2.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 2.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 11 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 10 6 2 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 11 1 0 0 0 0 16 11 2 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 26 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 23 19 2 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 2 0 0 0 0 24 26 1 0 0 0 0 M END

    Count amount
    Type
    MOL RATIO
    Average
    1
    Units
    MOL RATIO
    Uuid
    00ed02f6-e052-4e4e-aa1e-0434573c2891
Structure
ID
0a4acbb0-327b-41b1-9367-4e49dcc54534
Smiles
c1cc(cc(c1)-c2nc3c(CCS3)c(=O)o2)-c4nc5c(CCS5)c(=O)o4
Formula
C18H12N2O4S2
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
ACHIRAL
Defined stereo
0
Ez centers
0
Molecular weight
384.4317
Optical activity
NONE
Stereo centers
0
Molfile

Marvin 01132100472D 26 30 0 0 0 0 999 V2000 2.5507 1.7187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 1.7187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 2.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 2.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 0.5018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 0.5018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5522 2.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 4.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 8 1 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 17 1 0 0 0 0 16 8 1 0 0 0 0 17 16 2 0 0 0 0 18 10 2 0 0 0 0 19 9 2 0 0 0 0 20 5 1 0 0 0 0 21 6 1 0 0 0 0 22 13 1 0 0 0 0 23 14 1 0 0 0 0 24 16 1 0 0 0 0 25 26 1 0 0 0 0 26 24 2 0 0 0 0 5 10 1 0 0 0 0 22 20 1 0 0 0 0 25 15 2 0 0 0 0 6 4 2 0 0 0 0 21 23 1 0 0 0 0 M END

References
f545bc7e-6b2c-7912-142a-37a35f2850bf, 4dc39da2-b03f-426d-b686-b0f58cca26bb
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