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

C26H24FN3O4S — CID 23804717

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

prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 23804717) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 23804717
• Molecular Formula: C26H24FN3O4S
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.15
• IUPAC Name: prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)C1c1ccccc1F
• InChI: InChI=1S/C26H24FN3O4S/c1-4-12-34-26(32)23-16(2)29-25(20(14-28)24(23)19-10-5-6-11-21(19)27)35-15-22(31)30-17-8-7-9-18(13-17)33-3/h4-11,13,24,29H,1,12,15H2,2-3H3,(H,30,31)
• InChIKey: FYSMULJFBYWEFR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 23804717) is prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)C1c1ccccc1F.

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

The InChIKey is FYSMULJFBYWEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-4-12-34-26(32)23-16(2)29-25(20(14-28)24(23)19-10-5-6-11-21(19)27)35-15-22(31)30-17-8-7-9-18(13-17)33-3/h4-11,13,24,29H,1,12,15H2,2-3H3,(H,30,31).

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

prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 23804717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).