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

C25H24N4OS2 — CID 50770408

About 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

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 (PubChem CID 50770408) has the molecular formula C25H24N4OS2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 50770408
• Molecular Formula: C25H24N4OS2
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.14
• IUPAC Name: 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
• SMILES: Cc1cccc(CSc2nnc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n23)c1
• InChI: InChI=1S/C25H24N4OS2/c1-16(2)20-9-7-18(8-10-20)14-28-23(30)22-21(11-12-31-22)29-24(28)26-27-25(29)32-15-19-6-4-5-17(3)13-19/h4-13,16H,14-15H2,1-3H3
• InChIKey: RYFODUNGXLMAJT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 52.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(CSc2nnc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n23)c1.

What is the InChIKey of 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?

The InChIKey is RYFODUNGXLMAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS2/c1-16(2)20-9-7-18(8-10-20)14-28-23(30)22-21(11-12-31-22)29-24(28)26-27-25(29)32-15-19-6-4-5-17(3)13-19/h4-13,16H,14-15H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 460.63 g/mol, XLogP of 5.88, 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-[(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 is sourced from PubChem (CID 50770408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).