2-[[11-acetyl-4-(2-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)methyl]acetamide

C28H28N4O4S2 — CID 50799679

About 2-[[11-acetyl-4-(2-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)methyl]acetamide

2-[[11-acetyl-4-(2-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)methyl]acetamide (PubChem CID 50799679) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[[11-acetyl-4-(2-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)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[11-acetyl-4-(2-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)methyl]acetamide
• PubChem CID: 50799679
• Molecular Formula: C28H28N4O4S2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-[[11-acetyl-4-(2-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)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CCN(C(C)=O)C4)cc1
• InChI: InChI=1S/C28H28N4O4S2/c1-17-6-4-5-7-22(17)32-27(35)25-21-12-13-31(18(2)33)15-23(21)38-26(25)30-28(32)37-16-24(34)29-14-19-8-10-20(36-3)11-9-19/h4-11H,12-16H2,1-3H3,(H,29,34)
• InChIKey: ZMTTZNGQTMFEGK-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[11-acetyl-4-(2-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)methyl]acetamide?

The IUPAC name of 2-[[11-acetyl-4-(2-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)methyl]acetamide (CID 50799679) is 2-[[11-acetyl-4-(2-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)methyl]acetamide.

What is the SMILES notation for 2-[[11-acetyl-4-(2-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)methyl]acetamide?

The canonical SMILES for 2-[[11-acetyl-4-(2-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)methyl]acetamide is COc1ccc(CNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CCN(C(C)=O)C4)cc1.

What is the InChIKey of 2-[[11-acetyl-4-(2-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)methyl]acetamide?

The InChIKey is ZMTTZNGQTMFEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-17-6-4-5-7-22(17)32-27(35)25-21-12-13-31(18(2)33)15-23(21)38-26(25)30-28(32)37-16-24(34)29-14-19-8-10-20(36-3)11-9-19/h4-11H,12-16H2,1-3H3,(H,29,34).

What are the key properties of 2-[[11-acetyl-4-(2-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)methyl]acetamide?

2-[[11-acetyl-4-(2-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)methyl]acetamide has a molecular weight of 548.69 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-acetyl-4-(2-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)methyl]acetamide is sourced from PubChem (CID 50799679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).