(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide

C28H22Cl2N4O2S — CID 98368105

IUPAC(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2)N1
InChIInChI=1S/C28H22Cl2N4O2S/c1-17-25(27(36)34-20-13-11-18(29)12-14-20)26(21-9-5-6-10-23(21)30)22(15-31)28(32-17)37-16-24(35)33-19-7-3-2-4-8-19/h2-14,26,32H,16H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
InChIKeyFEBIRYXZMDWHRF-SANMLTNESA-N
MW549.48 g/mol
LogP6.70
Rot. Bonds7

About (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide

(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98368105) has the molecular formula C28H22Cl2N4O2S and a molecular weight of 549.48 g/mol. Its IUPAC name is (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
PubChem CID98368105
Molecular FormulaC28H22Cl2N4O2S
Molecular Weight549.48 g/mol
Exact Mass548.08
IUPAC Name(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2)N1
InChIInChI=1S/C28H22Cl2N4O2S/c1-17-25(27(36)34-20-13-11-18(29)12-14-20)26(21-9-5-6-10-23(21)30)22(15-31)28(32-17)37-16-24(35)33-19-7-3-2-4-8-19/h2-14,26,32H,16H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
InChIKeyFEBIRYXZMDWHRF-SANMLTNESA-N
XLogP6.70
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-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

(4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 98367863
(4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368017
(4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98367782
(4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349557
4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 23938715
(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367989
(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368072
(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367851
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368328
methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 98158824
(4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1391291
6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 3968983

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 98368105) is (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2)N1.
What is the InChIKey of (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is FEBIRYXZMDWHRF-SANMLTNESA-N. The full InChI is InChI=1S/C28H22Cl2N4O2S/c1-17-25(27(36)34-20-13-11-18(29)12-14-20)26(21-9-5-6-10-23(21)30)22(15-31)28(32-17)37-16-24(35)33-19-7-3-2-4-8-19/h2-14,26,32H,16H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1.
What are the key properties of (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide?
(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 549.48 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98368105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).