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

C32H28ClN3O5S — CID 98190846

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

ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98190846) has the molecular formula C32H28ClN3O5S and a molecular weight of 602.11 g/mol. Its IUPAC name is ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98190846
• Molecular Formula: C32H28ClN3O5S
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.14
• IUPAC Name: ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C(=O)OCC)cc2)=C(C#N)[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C32H28ClN3O5S/c1-3-40-31(38)21-14-16-22(17-15-21)35-26(37)19-42-30-24(18-34)27(23-12-8-9-13-25(23)33)28(32(39)41-4-2)29(36-30)20-10-6-5-7-11-20/h5-17,27,36H,3-4,19H2,1-2H3,(H,35,37)/t27-/m0/s1
• InChIKey: VYWLTLRMBLLTDN-MHZLTWQESA-N
• XLogP: 6.28
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 98190846) is ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-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-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C(=O)OCC)cc2)=C(C#N)[C@@H]1c1ccccc1Cl.

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

The InChIKey is VYWLTLRMBLLTDN-MHZLTWQESA-N. The full InChI is InChI=1S/C32H28ClN3O5S/c1-3-40-31(38)21-14-16-22(17-15-21)35-26(37)19-42-30-24(18-34)27(23-12-8-9-13-25(23)33)28(32(39)41-4-2)29(36-30)20-10-6-5-7-11-20/h5-17,27,36H,3-4,19H2,1-2H3,(H,35,37)/t27-/m0/s1.

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

ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 602.11 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98190846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).