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

C29H22Cl3N3O3S — CID 98221052

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

ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98221052) has the molecular formula C29H22Cl3N3O3S and a molecular weight of 598.94 g/mol. Its IUPAC name is ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98221052
• Molecular Formula: C29H22Cl3N3O3S
• Molecular Weight: 598.94 g/mol
• Exact Mass: 597.04
• IUPAC Name: ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(Cl)c(Cl)c2)=C(C#N)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C29H22Cl3N3O3S/c1-2-38-29(37)26-25(19-10-6-7-11-21(19)30)20(15-33)28(35-27(26)17-8-4-3-5-9-17)39-16-24(36)34-18-12-13-22(31)23(32)14-18/h3-14,25,35H,2,16H2,1H3,(H,34,36)/t25-/m1/s1
• InChIKey: JPUKVEQBTDFPMM-RUZDIDTESA-N
• XLogP: 7.42
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.94
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 98221052) is ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(Cl)c(Cl)c2)=C(C#N)[C@H]1c1ccccc1Cl.

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

The InChIKey is JPUKVEQBTDFPMM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H22Cl3N3O3S/c1-2-38-29(37)26-25(19-10-6-7-11-21(19)30)20(15-33)28(35-27(26)17-8-4-3-5-9-17)39-16-24(36)34-18-12-13-22(31)23(32)14-18/h3-14,25,35H,2,16H2,1H3,(H,34,36)/t25-/m1/s1.

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

ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 598.94 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 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-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98221052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).