2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide

C28H27ClN4O4S — CID 46370671

About 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide

2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 46370671) has the molecular formula C28H27ClN4O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 46370671
• Molecular Formula: C28H27ClN4O4S
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.14
• IUPAC Name: 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3C)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1
• InChI: InChI=1S/C28H27ClN4O4S/c1-4-18-8-10-19(11-9-18)30-24(35)15-32-27-25(20-12-13-31(17(3)34)14-23(20)38-27)26(36)33(28(32)37)22-7-5-6-21(29)16(22)2/h5-11H,4,12-15H2,1-3H3,(H,30,35)
• InChIKey: QWSVRVOTDGSYIN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 93.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide (CID 46370671) is 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide.

What is the SMILES notation for 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide?

The canonical SMILES for 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3C)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1.

What is the InChIKey of 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide?

The InChIKey is QWSVRVOTDGSYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-4-18-8-10-19(11-9-18)30-24(35)15-32-27-25(20-12-13-31(17(3)34)14-23(20)38-27)26(36)33(28(32)37)22-7-5-6-21(29)16(22)2/h5-11H,4,12-15H2,1-3H3,(H,30,35).

What are the key properties of 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide?

2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 551.07 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 46370671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).