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

C31H30N4O2S — CID 35793142

IUPAC(4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1
InChIInChI=1S/C31H30N4O2S/c1-4-22-14-16-24(17-15-22)34-27(36)19-38-31-25(18-32)29(23-11-6-5-7-12-23)28(21(3)33-31)30(37)35-26-13-9-8-10-20(26)2/h5-17,29,33H,4,19H2,1-3H3,(H,34,36)(H,35,37)/t29-/m0/s1
InChIKeyAMEZCSACEIBJDS-LJAQVGFWSA-N
MW522.67 g/mol
LogP6.26
Rot. Bonds8

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

(4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 35793142) has the molecular formula C31H30N4O2S and a molecular weight of 522.67 g/mol. Its IUPAC name is (4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID35793142
Molecular FormulaC31H30N4O2S
Molecular Weight522.67 g/mol
Exact Mass522.21
IUPAC Name(4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1
InChIInChI=1S/C31H30N4O2S/c1-4-22-14-16-24(17-15-22)34-27(36)19-38-31-25(18-32)29(23-11-6-5-7-12-23)28(21(3)33-31)30(37)35-26-13-9-8-10-20(26)2/h5-17,29,33H,4,19H2,1-3H3,(H,34,36)(H,35,37)/t29-/m0/s1
InChIKeyAMEZCSACEIBJDS-LJAQVGFWSA-N
XLogP6.26
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4251139
(4R)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 1282887
(4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 28559711
5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide
CID 59319543
(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 98368301
4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 98168411
6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 3968983
5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23965280
5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 3779868
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768
(4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 98135146

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide (CID 35793142) is (4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide is CCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1.
What is the InChIKey of (4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is AMEZCSACEIBJDS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N4O2S/c1-4-22-14-16-24(17-15-22)34-27(36)19-38-31-25(18-32)29(23-11-6-5-7-12-23)28(21(3)33-31)30(37)35-26-13-9-8-10-20(26)2/h5-17,29,33H,4,19H2,1-3H3,(H,34,36)(H,35,37)/t29-/m0/s1.
What are the key properties of (4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide?
(4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 35793142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).