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

C30H26ClN3O3S — CID 98190825

IUPACethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=C(C#N)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H26ClN3O3S/c1-3-37-30(36)27-26(20-13-15-22(31)16-14-20)23(17-32)29(34-28(27)21-10-5-4-6-11-21)38-18-25(35)33-24-12-8-7-9-19(24)2/h4-16,26,34H,3,18H2,1-2H3,(H,33,35)/t26-/m0/s1
InChIKeyVIAHVSDLXRWEDI-SANMLTNESA-N
MW544.08 g/mol
LogP6.42
Rot. Bonds8

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

ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98190825) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID98190825
Molecular FormulaC30H26ClN3O3S
Molecular Weight544.08 g/mol
Exact Mass543.14
IUPAC Nameethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=C(C#N)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H26ClN3O3S/c1-3-37-30(36)27-26(20-13-15-22(31)16-14-20)23(17-32)29(34-28(27)21-10-5-4-6-11-21)38-18-25(35)33-24-12-8-7-9-19(24)2/h4-16,26,34H,3,18H2,1-2H3,(H,33,35)/t26-/m0/s1
InChIKeyVIAHVSDLXRWEDI-SANMLTNESA-N
XLogP6.42
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190815
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 28558592
ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4286201
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190856
benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220814
ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190808
ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190846
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98221052
2-[[(4R)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518766
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518790
benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220812
ethyl (4S)-5-cyano-6-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-2-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 28869162

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 98190825) is ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=C(C#N)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is VIAHVSDLXRWEDI-SANMLTNESA-N. The full InChI is InChI=1S/C30H26ClN3O3S/c1-3-37-30(36)27-26(20-13-15-22(31)16-14-20)23(17-32)29(34-28(27)21-10-5-4-6-11-21)38-18-25(35)33-24-12-8-7-9-19(24)2/h4-16,26,34H,3,18H2,1-2H3,(H,33,35)/t26-/m0/s1.
What are the key properties of ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 544.08 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98190825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).