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

C18H10N4OS2 — CID 15319417

IUPAC14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
SMILESO=c1c2sc3nc4ccccc4nc3c2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C18H10N4OS2/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)
InChIKeyNJPLZRYNPIZTAF-UHFFFAOYSA-N
MW362.44 g/mol
LogP4.21
Rot. Bonds1

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

14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one (PubChem CID 15319417) has the molecular formula C18H10N4OS2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one.

Molecular Properties

Compound Name14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
PubChem CID15319417
Molecular FormulaC18H10N4OS2
Molecular Weight362.44 g/mol
Exact Mass362.03
IUPAC Name14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
SMILESO=c1c2sc3nc4ccccc4nc3c2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C18H10N4OS2/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)
InChIKeyNJPLZRYNPIZTAF-UHFFFAOYSA-N
XLogP4.21
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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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
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17-Thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 147492909
3-Aminothieno[3,2-b]quinoxaline-2-carboxamide;17-thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
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N-acetyl-N-(13-methyl-15-oxo-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-14-yl)acetamide
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9-Methyl-14-phenyl-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
CID 10523520

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
The IUPAC name of 14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one (CID 15319417) is 14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one.
What is the SMILES notation for 14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
The canonical SMILES for 14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one is O=c1c2sc3nc4ccccc4nc3c2[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
The InChIKey is NJPLZRYNPIZTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4OS2/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-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one has a molecular weight of 362.44 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one is sourced from PubChem (CID 15319417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).