8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

C25H24N6OS — CID 25172764

IUPAC8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCSc1nn(-c2ccccc2)c2nc(C)c3c(=O)n(-c4ccccc4)c(NC(C)C)nc3c12
InChIInChI=1S/C25H24N6OS/c1-15(2)26-25-28-21-19(24(32)30(25)17-11-7-5-8-12-17)16(3)27-22-20(21)23(33-4)29-31(22)18-13-9-6-10-14-18/h5-15H,1-4H3,(H,26,28)
InChIKeyQOKXOLIJBQSJNH-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.97
Rot. Bonds5

About 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (PubChem CID 25172764) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.

Molecular Properties

Compound Name8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
PubChem CID25172764
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCSc1nn(-c2ccccc2)c2nc(C)c3c(=O)n(-c4ccccc4)c(NC(C)C)nc3c12
InChIInChI=1S/C25H24N6OS/c1-15(2)26-25-28-21-19(24(32)30(25)17-11-7-5-8-12-17)16(3)27-22-20(21)23(33-4)29-31(22)18-13-9-6-10-14-18/h5-15H,1-4H3,(H,26,28)
InChIKeyQOKXOLIJBQSJNH-UHFFFAOYSA-N
XLogP4.97
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174601
6-(4-methoxyanilino)-5-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 15430070
3-methylsulfanyl-1,5-diphenyl-6-(pyridin-3-ylmethylamino)pyrazolo[5,4-d]pyrimidin-4-one
CID 11259240
5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141258138
3-phenyl-2-(propan-2-ylamino)quinazolin-4-one
CID 11011362
5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 24827369
5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 25067900
5-amino-6-(3-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 25068227
6-ethyl-3-methyl-1-phenyl-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 42670648
8-methyl-5-phenyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45375892
3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
CID 139236813
1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione
CID 12946546

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The IUPAC name of 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (CID 25172764) is 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.
What is the SMILES notation for 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The canonical SMILES for 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is CSc1nn(-c2ccccc2)c2nc(C)c3c(=O)n(-c4ccccc4)c(NC(C)C)nc3c12.
What is the InChIKey of 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The InChIKey is QOKXOLIJBQSJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-15(2)26-25-28-21-19(24(32)30(25)17-11-7-5-8-12-17)16(3)27-22-20(21)23(33-4)29-31(22)18-13-9-6-10-14-18/h5-15H,1-4H3,(H,26,28).
What are the key properties of 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one has a molecular weight of 456.58 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is sourced from PubChem (CID 25172764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).