(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide

C29H25N3O3S — CID 1134373

IUPAC(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C29H25N3O3S/c1-19-26(28(34)32-23-15-9-10-16-25(23)35-2)27(21-13-7-4-8-14-21)22(17-30)29(31-19)36-18-24(33)20-11-5-3-6-12-20/h3-16,27,31H,18H2,1-2H3,(H,32,34)/t27-/m0/s1
InChIKeyWTMAAFJYLKBCAI-MHZLTWQESA-N
MW495.60 g/mol
LogP5.65
Rot. Bonds8

About (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide

(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 1134373) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID1134373
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC Name(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C29H25N3O3S/c1-19-26(28(34)32-23-15-9-10-16-25(23)35-2)27(21-13-7-4-8-14-21)22(17-30)29(31-19)36-18-24(33)20-11-5-3-6-12-20/h3-16,27,31H,18H2,1-2H3,(H,32,34)/t27-/m0/s1
InChIKeyWTMAAFJYLKBCAI-MHZLTWQESA-N
XLogP5.65
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide 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

(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 51500462
(4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51398629
(4S)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 1360587
(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51398632
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 23794758
5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2841465
6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 5128951
(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 92534655
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349721
(4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349543
(4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 51500396

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (CID 1134373) is (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@@H]1c1ccccc1.
What is the InChIKey of (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is WTMAAFJYLKBCAI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-19-26(28(34)32-23-15-9-10-16-25(23)35-2)27(21-13-7-4-8-14-21)22(17-30)29(31-19)36-18-24(33)20-11-5-3-6-12-20/h3-16,27,31H,18H2,1-2H3,(H,32,34)/t27-/m0/s1.
What are the key properties of (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 1134373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).