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

C31H26ClN3O3S — CID 4921927

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

prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4921927) has the molecular formula C31H26ClN3O3S and a molecular weight of 556.09 g/mol. Its IUPAC name is prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 4921927
• Molecular Formula: C31H26ClN3O3S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.14
• IUPAC Name: prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)N(c2ccccc2)c2ccccc2)=C(C#N)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H26ClN3O3S/c1-3-18-38-31(37)28-21(2)34-30(26(19-33)29(28)22-14-16-23(32)17-15-22)39-20-27(36)35(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h3-17,29,34H,1,18,20H2,2H3
• InChIKey: KVGLDLBHOQZZHE-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 4921927) is prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)N(c2ccccc2)c2ccccc2)=C(C#N)C1c1ccc(Cl)cc1.

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

The InChIKey is KVGLDLBHOQZZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O3S/c1-3-18-38-31(37)28-21(2)34-30(26(19-33)29(28)22-14-16-23(32)17-15-22)39-20-27(36)35(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h3-17,29,34H,1,18,20H2,2H3.

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

prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 556.09 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4921927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).