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

C16H14N4OS2 — CID 50770483

IUPAC8-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
SMILESCc1cccc(CSc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIInChI=1S/C16H14N4OS2/c1-10-4-3-5-11(8-10)9-23-16-18-17-15-19(2)14(21)13-12(20(15)16)6-7-22-13/h3-8H,9H2,1-2H3
InChIKeyWUWYDOBOSCSWAF-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.24
Rot. Bonds3

About 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

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 (PubChem CID 50770483) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID50770483
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC Name8-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
SMILESCc1cccc(CSc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIInChI=1S/C16H14N4OS2/c1-10-4-3-5-11(8-10)9-23-16-18-17-15-19(2)14(21)13-12(20(15)16)6-7-22-13/h3-8H,9H2,1-2H3
InChIKeyWUWYDOBOSCSWAF-UHFFFAOYSA-N
XLogP3.24
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-propyl-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 50770659
8-benzyl-12-[(3-bromophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770369
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
12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770641
12-[(3-chlorophenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770523
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
8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50743139
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
3-methyl-2-[(3-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 47096214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CSc2nnc3n(C)c(=O)c4sccc4n23)c1.
What is the InChIKey of 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?
The InChIKey is WUWYDOBOSCSWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS2/c1-10-4-3-5-11(8-10)9-23-16-18-17-15-19(2)14(21)13-12(20(15)16)6-7-22-13/h3-8H,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 342.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50770483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).