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

C27H25ClN4O3S2 — CID 18909390

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]sulfanylpropanamide

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide (PubChem CID 18909390) has the molecular formula C27H25ClN4O3S2 and a molecular weight of 553.11 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]sulfanylpropanamide.

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]sulfanylpropanamide
• PubChem CID: 18909390
• Molecular Formula: C27H25ClN4O3S2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.11
• 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]sulfanylpropanamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)C(C)Sc3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)c2C#N)C1
• InChI: InChI=1S/C27H25ClN4O3S2/c1-16(26(35)31-27-23(14-29)22-10-11-32(17(2)33)15-24(22)37-27)36-21-5-3-4-20(13-21)30-25(34)12-18-6-8-19(28)9-7-18/h3-9,13,16H,10-12,15H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: AYCYHGAJXOYMEC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	5.48
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]sulfanylpropanamide?

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]sulfanylpropanamide (CID 18909390) 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]sulfanylpropanamide.

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]sulfanylpropanamide?

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]sulfanylpropanamide is CC(=O)N1CCc2c(sc(NC(=O)C(C)Sc3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)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]sulfanylpropanamide?

The InChIKey is AYCYHGAJXOYMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S2/c1-16(26(35)31-27-23(14-29)22-10-11-32(17(2)33)15-24(22)37-27)36-21-5-3-4-20(13-21)30-25(34)12-18-6-8-19(28)9-7-18/h3-9,13,16H,10-12,15H2,1-2H3,(H,30,34)(H,31,35).

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]sulfanylpropanamide?

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 553.11 g/mol, XLogP of 5.48, 7 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]sulfanylpropanamide is sourced from PubChem (CID 18909390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).