ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate

C31H28ClN3O3S — CID 98190815

About ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98190815) has the molecular formula C31H28ClN3O3S and a molecular weight of 558.10 g/mol. Its IUPAC name is ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98190815
• Molecular Formula: C31H28ClN3O3S
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.15
• IUPAC Name: ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2CC)=C(C#N)[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C31H28ClN3O3S/c1-3-20-12-8-11-17-25(20)34-26(36)19-39-30-23(18-33)27(22-15-9-10-16-24(22)32)28(31(37)38-4-2)29(35-30)21-13-6-5-7-14-21/h5-17,27,35H,3-4,19H2,1-2H3,(H,34,36)/t27-/m0/s1
• InChIKey: WMKZPBHBROMMSB-MHZLTWQESA-N
• XLogP: 6.67
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 98190815) is ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2CC)=C(C#N)[C@@H]1c1ccccc1Cl.

What is the InChIKey of ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is WMKZPBHBROMMSB-MHZLTWQESA-N. The full InChI is InChI=1S/C31H28ClN3O3S/c1-3-20-12-8-11-17-25(20)34-26(36)19-39-30-23(18-33)27(22-15-9-10-16-24(22)32)28(31(37)38-4-2)29(35-30)21-13-6-5-7-14-21/h5-17,27,35H,3-4,19H2,1-2H3,(H,34,36)/t27-/m0/s1.

What are the key properties of ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?

ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 558.10 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98190815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).