14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione

C19H11N3O2S — CID 15048211

IUPAC14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione
SMILESO=c1[nH]n2c(=O)c3cc(-c4ccccc4)sc3nc2c2ccccc12
InChIInChI=1S/C19H11N3O2S/c23-17-13-9-5-4-8-12(13)16-20-18-14(19(24)22(16)21-17)10-15(25-18)11-6-2-1-3-7-11/h1-10H,(H,21,23)
InChIKeyKFOJLFNUZVVYPJ-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.42
Rot. Bonds1

About 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione

14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione (PubChem CID 15048211) has the molecular formula C19H11N3O2S and a molecular weight of 345.38 g/mol. Its IUPAC name is 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione.

Molecular Properties

Compound Name14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione
PubChem CID15048211
Molecular FormulaC19H11N3O2S
Molecular Weight345.38 g/mol
Exact Mass345.06
IUPAC Name14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione
SMILESO=c1[nH]n2c(=O)c3cc(-c4ccccc4)sc3nc2c2ccccc12
InChIInChI=1S/C19H11N3O2S/c23-17-13-9-5-4-8-12(13)16-20-18-14(19(24)22(16)21-17)10-15(25-18)11-6-2-1-3-7-11/h1-10H,(H,21,23)
InChIKeyKFOJLFNUZVVYPJ-UHFFFAOYSA-N
XLogP3.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione with MolForge

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Related Compounds

8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
CID 2242957
8-(4-methylphenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
CID 2384052
3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28899931
2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 23411280
2-methyl-6-phenyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one
CID 1228645
3-amino-2-methylsulfanyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 848952
3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 948701
5-phenyl-10-oxa-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 14448850
2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 95528669
2-(4-fluorophenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268728
2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065003
3-[2-(4-fluorophenyl)-2-oxoethyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 23411358

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione?
The IUPAC name of 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione (CID 15048211) is 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione.
What is the SMILES notation for 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione?
The canonical SMILES for 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione is O=c1[nH]n2c(=O)c3cc(-c4ccccc4)sc3nc2c2ccccc12.
What is the InChIKey of 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione?
The InChIKey is KFOJLFNUZVVYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O2S/c23-17-13-9-5-4-8-12(13)16-20-18-14(19(24)22(16)21-17)10-15(25-18)11-6-2-1-3-7-11/h1-10H,(H,21,23).
What are the key properties of 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione?
14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione has a molecular weight of 345.38 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-8,11-dione is sourced from PubChem (CID 15048211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).