12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C24H22N4OS2 — CID 93071924

IUPAC12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1cccc(CSc2nnc3n(C[C@@H](C)c4ccccc4)c(=O)c4sccc4n23)c1
InChIInChI=1S/C24H22N4OS2/c1-16-7-6-8-18(13-16)15-31-24-26-25-23-27(14-17(2)19-9-4-3-5-10-19)22(29)21-20(28(23)24)11-12-30-21/h3-13,17H,14-15H2,1-2H3/t17-/m1/s1
InChIKeyHZEBEHLPYBZQKZ-QGZVFWFLSA-N
MW446.60 g/mol
LogP5.51
Rot. Bonds6

About 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 93071924) has the molecular formula C24H22N4OS2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID93071924
Molecular FormulaC24H22N4OS2
Molecular Weight446.60 g/mol
Exact Mass446.12
IUPAC Name12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1cccc(CSc2nnc3n(C[C@@H](C)c4ccccc4)c(=O)c4sccc4n23)c1
InChIInChI=1S/C24H22N4OS2/c1-16-7-6-8-18(13-16)15-31-24-26-25-23-27(14-17(2)19-9-4-3-5-10-19)22(29)21-20(28(23)24)11-12-30-21/h3-13,17H,14-15H2,1-2H3/t17-/m1/s1
InChIKeyHZEBEHLPYBZQKZ-QGZVFWFLSA-N
XLogP5.51
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

12-benzylsulfanyl-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071927
12-[(4-methylphenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071936
8-(2-phenylpropyl)-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770352
12-[(2,5-dimethylphenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 94071615
12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071917
12-[(2-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071913
12-[(3-methylphenyl)methylsulfanyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770408
12-methylsulfanyl-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 94071625
8-methyl-12-[(3-methylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770483
8-[(2-methoxyphenyl)methyl]-12-[(3-methylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770607
8-benzyl-12-[(2,5-dimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770773
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298502

Frequently Asked Questions

What is the IUPAC name of 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 93071924) is 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cc1cccc(CSc2nnc3n(C[C@@H](C)c4ccccc4)c(=O)c4sccc4n23)c1.
What is the InChIKey of 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is HZEBEHLPYBZQKZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22N4OS2/c1-16-7-6-8-18(13-16)15-31-24-26-25-23-27(14-17(2)19-9-4-3-5-10-19)22(29)21-20(28(23)24)11-12-30-21/h3-13,17H,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 446.60 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-methylphenyl)methylsulfanyl]-8-[(2S)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 93071924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).