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

C20H13N3OS2 — CID 10523520

IUPAC9-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
SMILESCc1c2ccccc2nc2sc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c12
InChIInChI=1S/C20H13N3OS2/c1-11-13-9-5-6-10-14(13)21-18-15(11)16-17(26-18)19(24)23(20(25)22-16)12-7-3-2-4-8-12/h2-10H,1H3,(H,22,25)
InChIKeyYOFUSLSLUVRQBC-UHFFFAOYSA-N
MW375.48 g/mol
LogP5.12
Rot. Bonds1

About 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

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 (PubChem CID 10523520) has the molecular formula C20H13N3OS2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID10523520
Molecular FormulaC20H13N3OS2
Molecular Weight375.48 g/mol
Exact Mass375.05
IUPAC Name9-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
SMILESCc1c2ccccc2nc2sc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c12
InChIInChI=1S/C20H13N3OS2/c1-11-13-9-5-6-10-14(13)21-18-15(11)16-17(26-18)19(24)23(20(25)22-16)12-7-3-2-4-8-12/h2-10H,1H3,(H,22,25)
InChIKeyYOFUSLSLUVRQBC-UHFFFAOYSA-N
XLogP5.12
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2ccccc2nc2sc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c12.
What is the InChIKey of 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?
The InChIKey is YOFUSLSLUVRQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3OS2/c1-11-13-9-5-6-10-14(13)21-18-15(11)16-17(26-18)19(24)23(20(25)22-16)12-7-3-2-4-8-12/h2-10H,1H3,(H,22,25).
What are the key properties of 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?
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 has a molecular weight of 375.48 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10523520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).