14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione

C18H10N4O2S — CID 15319429

IUPAC14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione
SMILESO=c1[nH]c2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C18H10N4O2S/c23-17-15-13(21-18(24)22(17)10-6-2-1-3-7-10)14-16(25-15)20-12-9-5-4-8-11(12)19-14/h1-9H,(H,21,24)
InChIKeyIQJSTOBVZNFEQP-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.84
Rot. Bonds1

About 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione

14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione (PubChem CID 15319429) has the molecular formula C18H10N4O2S and a molecular weight of 346.37 g/mol. Its IUPAC name is 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione.

Molecular Properties

Compound Name14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione
PubChem CID15319429
Molecular FormulaC18H10N4O2S
Molecular Weight346.37 g/mol
Exact Mass346.05
IUPAC Name14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione
SMILESO=c1[nH]c2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C18H10N4O2S/c23-17-15-13(21-18(24)22(17)10-6-2-1-3-7-10)14-16(25-15)20-12-9-5-4-8-11(12)19-14/h1-9H,(H,21,24)
InChIKeyIQJSTOBVZNFEQP-UHFFFAOYSA-N
XLogP2.84
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione with MolForge

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Related Compounds

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2-methylpyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-4(3H)-one
CID 135511851
3-Aminothieno[2,3-b]quinoxaline-2-carboxamide
CID 15828723
5-(5-Methylhexyl)-12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 58249685
5-Hexyl-12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 70947975
17-Thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 135417215
3-Phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 141001732
12-Phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 142642095
12-Phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
CID 142642100
12-Pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride
CID 142642130
12-Pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 142642131

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione?
The IUPAC name of 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione (CID 15319429) is 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione.
What is the SMILES notation for 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione?
The canonical SMILES for 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione is O=c1[nH]c2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1.
What is the InChIKey of 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione?
The InChIKey is IQJSTOBVZNFEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O2S/c23-17-15-13(21-18(24)22(17)10-6-2-1-3-7-10)14-16(25-15)20-12-9-5-4-8-11(12)19-14/h1-9H,(H,21,24).
What are the key properties of 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione?
14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione has a molecular weight of 346.37 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione is sourced from PubChem (CID 15319429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).