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

C29H23Cl2N3O3S — CID 98190808

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

ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98190808) has the molecular formula C29H23Cl2N3O3S and a molecular weight of 564.49 g/mol. Its IUPAC name is ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98190808
• Molecular Formula: C29H23Cl2N3O3S
• Molecular Weight: 564.49 g/mol
• Exact Mass: 563.08
• IUPAC Name: ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(Cl)c2)=C(C#N)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C29H23Cl2N3O3S/c1-2-37-29(36)26-25(21-13-6-7-14-23(21)31)22(16-32)28(34-27(26)18-9-4-3-5-10-18)38-17-24(35)33-20-12-8-11-19(30)15-20/h3-15,25,34H,2,17H2,1H3,(H,33,35)/t25-/m1/s1
• InChIKey: QYIHSUXTNXOXHJ-RUZDIDTESA-N
• XLogP: 6.76
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.49
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 98190808) is ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(Cl)c2)=C(C#N)[C@H]1c1ccccc1Cl.

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

The InChIKey is QYIHSUXTNXOXHJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H23Cl2N3O3S/c1-2-37-29(36)26-25(21-13-6-7-14-23(21)31)22(16-32)28(34-27(26)18-9-4-3-5-10-18)38-17-24(35)33-20-12-8-11-19(30)15-20/h3-15,25,34H,2,17H2,1H3,(H,33,35)/t25-/m1/s1.

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

ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 564.49 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98190808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).