prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate

C26H24ClN3O3S — CID 28869241

About prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28869241) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 28869241
• Molecular Formula: C26H24ClN3O3S
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.12
• IUPAC Name: prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C26H24ClN3O3S/c1-4-13-33-26(32)23-17(3)29-25(20(14-28)24(23)19-7-5-6-8-21(19)27)34-15-22(31)30-18-11-9-16(2)10-12-18/h4-12,24,29H,1,13,15H2,2-3H3,(H,30,31)/t24-/m0/s1
• InChIKey: ORBQSTZFENRPHP-DEOSSOPVSA-N
• XLogP: 5.45
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
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 (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 28869241) is prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

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

What is the InChIKey of prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is ORBQSTZFENRPHP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-4-13-33-26(32)23-17(3)29-25(20(14-28)24(23)19-7-5-6-8-21(19)27)34-15-22(31)30-18-11-9-16(2)10-12-18/h4-12,24,29H,1,13,15H2,2-3H3,(H,30,31)/t24-/m0/s1.

What are the key properties of prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 494.02 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28869241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).