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

C17H16N4OS2 — CID 94071625

IUPAC12-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
SMILESCSc1nnc2n(C[C@@H](C)c3ccccc3)c(=O)c3sccc3n12
InChIInChI=1S/C17H16N4OS2/c1-11(12-6-4-3-5-7-12)10-20-15(22)14-13(8-9-24-14)21-16(20)18-19-17(21)23-2/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyNGWDDSUDTAKTHG-LLVKDONJSA-N
MW356.48 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 94071625) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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 CID94071625
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name12-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
SMILESCSc1nnc2n(C[C@@H](C)c3ccccc3)c(=O)c3sccc3n12
InChIInChI=1S/C17H16N4OS2/c1-11(12-6-4-3-5-7-12)10-20-15(22)14-13(8-9-24-14)21-16(20)18-19-17(21)23-2/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyNGWDDSUDTAKTHG-LLVKDONJSA-N
XLogP3.63
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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-[(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
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-[(2,5-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-[(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-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
8-butyl-12-methylsulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770743
12-[(4-fluorophenyl)methylsulfanyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770394
2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 93072018
3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide
CID 93071847
2-[(8-benzyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 50785109

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nnc2n(C[C@@H](C)c3ccccc3)c(=O)c3sccc3n12.
What is the InChIKey of 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?
The InChIKey is NGWDDSUDTAKTHG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-11(12-6-4-3-5-7-12)10-20-15(22)14-13(8-9-24-14)21-16(20)18-19-17(21)23-2/h3-9,11H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 356.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 94071625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).