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

C25H21ClFN3O3S — CID 4246176

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

prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4246176) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 4246176
• Molecular Formula: C25H21ClFN3O3S
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.10
• IUPAC Name: prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=C(C#N)C1c1ccccc1F
• InChI: InChI=1S/C25H21ClFN3O3S/c1-3-12-33-25(32)22-15(2)29-24(17(13-28)23(22)16-8-4-6-10-19(16)27)34-14-21(31)30-20-11-7-5-9-18(20)26/h3-11,23,29H,1,12,14H2,2H3,(H,30,31)
• InChIKey: LSFIHDPGSYHCBL-UHFFFAOYSA-N
• XLogP: 5.28
• 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	497.98
LogP ≤ 5	5.28
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 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 4246176) is prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=C(C#N)C1c1ccccc1F.

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

The InChIKey is LSFIHDPGSYHCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-3-12-33-25(32)22-15(2)29-24(17(13-28)23(22)16-8-4-6-10-19(16)27)34-14-21(31)30-20-11-7-5-9-18(20)26/h3-11,23,29H,1,12,14H2,2H3,(H,30,31).

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

prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4246176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).