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

C29H25ClN4O2S — CID 98367851

IUPAC(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2cccc(C)c2)N1
InChIInChI=1S/C29H25ClN4O2S/c1-18-9-8-12-21(15-18)33-25(35)17-37-29-23(16-31)27(22-13-6-7-14-24(22)30)26(19(2)32-29)28(36)34-20-10-4-3-5-11-20/h3-15,27,32H,17H2,1-2H3,(H,33,35)(H,34,36)/t27-/m0/s1
InChIKeyOBDPIMDNCBYJIO-MHZLTWQESA-N
MW529.07 g/mol
LogP6.36
Rot. Bonds7

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

(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98367851) has the molecular formula C29H25ClN4O2S and a molecular weight of 529.07 g/mol. Its IUPAC name is (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID98367851
Molecular FormulaC29H25ClN4O2S
Molecular Weight529.07 g/mol
Exact Mass528.14
IUPAC Name(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2cccc(C)c2)N1
InChIInChI=1S/C29H25ClN4O2S/c1-18-9-8-12-21(15-18)33-25(35)17-37-29-23(16-31)27(22-13-6-7-14-24(22)30)26(19(2)32-29)28(36)34-20-10-4-3-5-11-20/h3-15,27,32H,17H2,1-2H3,(H,33,35)(H,34,36)/t27-/m0/s1
InChIKeyOBDPIMDNCBYJIO-MHZLTWQESA-N
XLogP6.36
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.07
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98368105
(4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368017
ethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1315279
(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-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98367782
(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
methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 98158824
(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
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368328
4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 23938715
6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 5244436

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 98367851) is (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2cccc(C)c2)N1.
What is the InChIKey of (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is OBDPIMDNCBYJIO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25ClN4O2S/c1-18-9-8-12-21(15-18)33-25(35)17-37-29-23(16-31)27(22-13-6-7-14-24(22)30)26(19(2)32-29)28(36)34-20-10-4-3-5-11-20/h3-15,27,32H,17H2,1-2H3,(H,33,35)(H,34,36)/t27-/m0/s1.
What are the key properties of (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 529.07 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98367851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).