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

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

prop-2-enyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 28593702) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is prop-2-enyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID	28593702
Molecular Formula	C27H26ClN3O3S
Molecular Weight	508.04 g/mol
Exact Mass	507.14
IUPAC Name	prop-2-enyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate
SMILES	C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)[C@@H]1c1ccc(C)cc1
InChI	InChI=1S/C27H26ClN3O3S/c1-5-12-34-27(33)24-18(4)30-26(21(14-29)25(24)19-9-6-16(2)7-10-19)35-15-23(32)31-20-11-8-17(3)22(28)13-20/h5-11,13,25,30H,1,12,15H2,2-4H3,(H,31,32)/t25-/m0/s1
InChIKey	PRDLVHZSBBMANQ-VWLOTQADSA-N
XLogP	5.75
TPSA	91.22 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of prop-2-enyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate (CID 28593702) is prop-2-enyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for prop-2-enyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)[C@@H]1c1ccc(C)cc1.

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

The InChIKey is PRDLVHZSBBMANQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-5-12-34-27(33)24-18(4)30-26(21(14-29)25(24)19-9-6-16(2)7-10-19)35-15-23(32)31-20-11-8-17(3)22(28)13-20/h5-11,13,25,30H,1,12,15H2,2-4H3,(H,31,32)/t25-/m0/s1.

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

prop-2-enyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 508.04 g/mol, XLogP of 5.75, 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)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28593702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).