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

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

prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28868935) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID	28868935
Molecular Formula	C26H25N3O4S
Molecular Weight	475.57 g/mol
Exact Mass	475.16
IUPAC Name	prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILES	C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccccc1
InChI	InChI=1S/C26H25N3O4S/c1-4-14-33-26(31)23-17(2)28-25(21(15-27)24(23)18-8-6-5-7-9-18)34-16-22(30)29-19-10-12-20(32-3)13-11-19/h4-13,24,28H,1,14,16H2,2-3H3,(H,29,30)/t24-/m1/s1
InChIKey	VTSWXFRWDFBBCF-XMMPIXPASA-N
XLogP	4.49
TPSA	100.45 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 28868935) is prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccccc1.

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

The InChIKey is VTSWXFRWDFBBCF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-4-14-33-26(31)23-17(2)28-25(21(15-27)24(23)18-8-6-5-7-9-18)34-16-22(30)29-19-10-12-20(32-3)13-11-19/h4-13,24,28H,1,14,16H2,2-3H3,(H,29,30)/t24-/m1/s1.

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

prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28868935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).