N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide

C32H27ClN4O3S2 — CID 18909489

About N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 18909489) has the molecular formula C32H27ClN4O3S2 and a molecular weight of 615.18 g/mol. Its IUPAC name is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
• PubChem CID: 18909489
• Molecular Formula: C32H27ClN4O3S2
• Molecular Weight: 615.18 g/mol
• Exact Mass: 614.12
• IUPAC Name: N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C32H27ClN4O3S2/c1-20(38)37-15-14-26-27(18-34)32(42-28(26)19-37)36-31(40)30(22-6-3-2-4-7-22)41-25-9-5-8-24(17-25)35-29(39)16-21-10-12-23(33)13-11-21/h2-13,17,30H,14-16,19H2,1H3,(H,35,39)(H,36,40)
• InChIKey: KNUWHGKZRXEFGE-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.18
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide?

The IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide (CID 18909489) is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide.

What is the SMILES notation for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide?

The canonical SMILES for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide is CC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)c3ccccc3)c2C#N)C1.

What is the InChIKey of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide?

The InChIKey is KNUWHGKZRXEFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O3S2/c1-20(38)37-15-14-26-27(18-34)32(42-28(26)19-37)36-31(40)30(22-6-3-2-4-7-22)41-25-9-5-8-24(17-25)35-29(39)16-21-10-12-23(33)13-11-21/h2-13,17,30H,14-16,19H2,1H3,(H,35,39)(H,36,40).

What are the key properties of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide?

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 615.18 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 18909489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).