4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide

C30H25ClN4O3S — CID 4031788

IUPAC4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)c(-c3ccc(Cl)cc3)c2C#N)cc1
InChIInChI=1S/C30H25ClN4O3S/c1-3-38-24-15-13-23(14-16-24)34-26(36)18-39-30-25(17-32)28(20-9-11-21(31)12-10-20)27(19(2)33-30)29(37)35-22-7-5-4-6-8-22/h4-16H,3,18H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyHBDZXHVNBHWKJB-UHFFFAOYSA-N
MW557.08 g/mol
LogP6.96
Rot. Bonds9

About 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide

4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide (PubChem CID 4031788) has the molecular formula C30H25ClN4O3S and a molecular weight of 557.08 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide
PubChem CID4031788
Molecular FormulaC30H25ClN4O3S
Molecular Weight557.08 g/mol
Exact Mass556.13
IUPAC Name4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)c(-c3ccc(Cl)cc3)c2C#N)cc1
InChIInChI=1S/C30H25ClN4O3S/c1-3-38-24-15-13-23(14-16-24)34-26(36)18-39-30-25(17-32)28(20-9-11-21(31)12-10-20)27(19(2)33-30)29(37)35-22-7-5-4-6-8-22/h4-16H,3,18H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyHBDZXHVNBHWKJB-UHFFFAOYSA-N
XLogP6.96
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.08
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Chlorophenyl)-5-cyano-6-({[(4-ethylphenyl)carbamoyl]methyl}sulfanyl)-4-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide
CID 1600411
6-({2-[(4-bromophenyl)amino]-2-oxoethyl}sulfanyl)-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide
CID 1047166
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 2241256
5-cyano-2-methyl-6-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-N,4-diphenylpyridine-3-carboxamide
CID 3113890
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 4126901
2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-N-(2-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
CID 16014834
5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-N-phenylpyridine-3-carboxamide
CID 1589775
N-(4-chlorophenyl)-5-cyano-4-(4-methoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxamide
CID 1627156
N-(4-chlorophenyl)-5-cyano-6-((2-((3,4-dimethylphenyl)amino)-2-oxoethyl)thio)-4-(4-methoxyphenyl)-2-methylnicotinamide
CID 1591643
3-Amino-6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-B]pyridine-2-carboxamide
CID 1860051
3-Amino-4-(4-chlorophenyl)-N5-(2,4-dimethylphenyl)-N2-(4-methoxyphenyl)-6-methylthieno[2,3-B]pyridine-2,5-dicarboxamide
CID 15988097
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-N-phenylpyridine-3-carboxamide
CID 1927130

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide (CID 4031788) is 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide is CCOc1ccc(NC(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)c(-c3ccc(Cl)cc3)c2C#N)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide?
The InChIKey is HBDZXHVNBHWKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O3S/c1-3-38-24-15-13-23(14-16-24)34-26(36)18-39-30-25(17-32)28(20-9-11-21(31)12-10-20)27(19(2)33-30)29(37)35-22-7-5-4-6-8-22/h4-16H,3,18H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide?
4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide has a molecular weight of 557.08 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 4031788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).