11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C31H29N3OS2 — CID 18849452

About 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 18849452) has the molecular formula C31H29N3OS2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 18849452
• Molecular Formula: C31H29N3OS2
• Molecular Weight: 523.73 g/mol
• Exact Mass: 523.18
• IUPAC Name: 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCN(Cc2ccccc2)C4)cc1
• InChI: InChI=1S/C31H29N3OS2/c1-21-8-12-24(13-9-21)20-36-31-32-29-28(30(35)34(31)25-14-10-22(2)11-15-25)26-16-17-33(19-27(26)37-29)18-23-6-4-3-5-7-23/h3-15H,16-20H2,1-2H3
• InChIKey: HSPYFYUWLBCYAC-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 38.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 18849452) is 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCN(Cc2ccccc2)C4)cc1.

What is the InChIKey of 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is HSPYFYUWLBCYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3OS2/c1-21-8-12-24(13-9-21)20-36-31-32-29-28(30(35)34(31)25-14-10-22(2)11-15-25)26-16-17-33(19-27(26)37-29)18-23-6-4-3-5-7-23/h3-15H,16-20H2,1-2H3.

What are the key properties of 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 523.73 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 18849452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).