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

C32H30N4O3S2 — CID 18849440

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

2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 18849440) has the molecular formula C32H30N4O3S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 18849440
• Molecular Formula: C32H30N4O3S2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCN(Cc2ccccc2)C4)cc1
• InChI: InChI=1S/C32H30N4O3S2/c1-21-8-12-24(13-9-21)36-31(38)29-26-16-17-35(18-22-6-4-3-5-7-22)19-27(26)41-30(29)34-32(36)40-20-28(37)33-23-10-14-25(39-2)15-11-23/h3-15H,16-20H2,1-2H3,(H,33,37)
• InChIKey: MSCRUEKBFGSLSF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 18849440) is 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCN(Cc2ccccc2)C4)cc1.

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

The InChIKey is MSCRUEKBFGSLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3S2/c1-21-8-12-24(13-9-21)36-31(38)29-26-16-17-35(18-22-6-4-3-5-7-22)19-27(26)41-30(29)34-32(36)40-20-28(37)33-23-10-14-25(39-2)15-11-23/h3-15H,16-20H2,1-2H3,(H,33,37).

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

2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 582.75 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 18849440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).