2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide

C32H30N4O2S2 — CID 4918158

About 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide

2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 4918158) has the molecular formula C32H30N4O2S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 4918158
• Molecular Formula: C32H30N4O2S2
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.18
• IUPAC Name: 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(Cc2ccccc2)C4)c(C)c1
• InChI: InChI=1S/C32H30N4O2S2/c1-21-13-14-26(22(2)17-21)33-28(37)20-39-32-34-30-29(31(38)36(32)24-11-7-4-8-12-24)25-15-16-35(19-27(25)40-30)18-23-9-5-3-6-10-23/h3-14,17H,15-16,18-20H2,1-2H3,(H,33,37)
• InChIKey: GQNMKFYYWRUYSD-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 4918158) is 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(Cc2ccccc2)C4)c(C)c1.

What is the InChIKey of 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?

The InChIKey is GQNMKFYYWRUYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2S2/c1-21-13-14-26(22(2)17-21)33-28(37)20-39-32-34-30-29(31(38)36(32)24-11-7-4-8-12-24)25-15-16-35(19-27(25)40-30)18-23-9-5-3-6-10-23/h3-14,17H,15-16,18-20H2,1-2H3,(H,33,37).

What are the key properties of 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?

2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 566.75 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 4918158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).