ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate

C35H28ClN3O3S — CID 98305223

About ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98305223) has the molecular formula C35H28ClN3O3S and a molecular weight of 606.15 g/mol. Its IUPAC name is ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98305223
• Molecular Formula: C35H28ClN3O3S
• Molecular Weight: 606.15 g/mol
• Exact Mass: 605.15
• IUPAC Name: ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)N(c2ccccc2)c2ccccc2)=C(C#N)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C35H28ClN3O3S/c1-2-42-35(41)32-31(27-20-12-13-21-29(27)36)28(22-37)34(38-33(32)24-14-6-3-7-15-24)43-23-30(40)39(25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-21,31,38H,2,23H2,1H3/t31-/m1/s1
• InChIKey: BVSJRABPQOHRBJ-WJOKGBTCSA-N
• XLogP: 7.83
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.15
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 98305223) is ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)N(c2ccccc2)c2ccccc2)=C(C#N)[C@H]1c1ccccc1Cl.

What is the InChIKey of ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is BVSJRABPQOHRBJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H28ClN3O3S/c1-2-42-35(41)32-31(27-20-12-13-21-29(27)36)28(22-37)34(38-33(32)24-14-6-3-7-15-24)43-23-30(40)39(25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-21,31,38H,2,23H2,1H3/t31-/m1/s1.

What are the key properties of ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?

ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 606.15 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98305223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).