2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C34H25ClN4OS2 — CID 136911806

About 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 136911806) has the molecular formula C34H25ClN4OS2 and a molecular weight of 605.19 g/mol. Its IUPAC name is 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• PubChem CID: 136911806
• Molecular Formula: C34H25ClN4OS2
• Molecular Weight: 605.19 g/mol
• Exact Mass: 604.12
• IUPAC Name: 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)C(c2nc3ccccc3s2)=C(c2ccccc2)N1
• InChI: InChI=1S/C34H25ClN4OS2/c1-21-11-5-8-16-26(21)37-29(40)20-41-33-24(19-36)30(23-14-6-7-15-25(23)35)31(32(39-33)22-12-3-2-4-13-22)34-38-27-17-9-10-18-28(27)42-34/h2-18,30,39H,20H2,1H3,(H,37,40)/t30-/m0/s1
• InChIKey: GSVNDDAKZOUNSG-PMERELPUSA-N
• XLogP: 8.62
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.19
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 136911806) is 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)C(c2nc3ccccc3s2)=C(c2ccccc2)N1.

What is the InChIKey of 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

The InChIKey is GSVNDDAKZOUNSG-PMERELPUSA-N. The full InChI is InChI=1S/C34H25ClN4OS2/c1-21-11-5-8-16-26(21)37-29(40)20-41-33-24(19-36)30(23-14-6-7-15-25(23)35)31(32(39-33)22-12-3-2-4-13-22)34-38-27-17-9-10-18-28(27)42-34/h2-18,30,39H,20H2,1H3,(H,37,40)/t30-/m0/s1.

What are the key properties of 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 605.19 g/mol, XLogP of 8.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-5-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-3-cyano-6-phenyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 136911806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).