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

C28H28N4O3S2 — CID 50799607

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

2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide (PubChem CID 50799607) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide
• PubChem CID: 50799607
• Molecular Formula: C28H28N4O3S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide
• SMILES: CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(C(C)=O)C3)c1ccccc1
• InChI: InChI=1S/C28H28N4O3S2/c1-3-31(21-12-8-5-9-13-21)24(34)18-36-28-29-26-25(22-14-15-30(19(2)33)17-23(22)37-26)27(35)32(28)16-20-10-6-4-7-11-20/h4-13H,3,14-18H2,1-2H3
• InChIKey: VSMGNCVEMRFSLY-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide (CID 50799607) is 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide.

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

The canonical SMILES for 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide is CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(C(C)=O)C3)c1ccccc1.

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

The InChIKey is VSMGNCVEMRFSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-3-31(21-12-8-5-9-13-21)24(34)18-36-28-29-26-25(22-14-15-30(19(2)33)17-23(22)37-26)27(35)32(28)16-20-10-6-4-7-11-20/h4-13H,3,14-18H2,1-2H3.

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

2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide has a molecular weight of 532.69 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide is sourced from PubChem (CID 50799607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).