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

C29H23BrN4O3S — CID 1047166

IUPAC6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(Br)cc3)nc(C)c2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C29H23BrN4O3S/c1-18-26(28(36)34-21-6-4-3-5-7-21)27(19-8-14-23(37-2)15-9-19)24(16-31)29(32-18)38-17-25(35)33-22-12-10-20(30)11-13-22/h3-15H,17H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyDKFXKBSFOABJTI-UHFFFAOYSA-N
MW587.50 g/mol
LogP6.68
Rot. Bonds8

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

6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide (PubChem CID 1047166) has the molecular formula C29H23BrN4O3S and a molecular weight of 587.50 g/mol. Its IUPAC name is 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide
PubChem CID1047166
Molecular FormulaC29H23BrN4O3S
Molecular Weight587.50 g/mol
Exact Mass586.07
IUPAC Name6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(Br)cc3)nc(C)c2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C29H23BrN4O3S/c1-18-26(28(36)34-21-6-4-3-5-7-21)27(19-8-14-23(37-2)15-9-19)24(16-31)29(32-18)38-17-25(35)33-22-12-10-20(30)11-13-22/h3-15H,17H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyDKFXKBSFOABJTI-UHFFFAOYSA-N
XLogP6.68
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 56.68
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
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 1050499
5-cyano-2-methyl-6-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-N,4-diphenylpyridine-3-carboxamide
CID 3113890
5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-N-phenylpyridine-3-carboxamide
CID 1589775
5-cyano-4-(3,4-dimethoxyphenyl)-6-((2-((4-ethylphenyl)amino)-2-oxoethyl)thio)-2-methyl-N-phenylnicotinamide
CID 1603514
N-(4-chlorophenyl)-5-cyano-4-(4-methoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxamide
CID 1627156
4-(4-chlorophenyl)-5-cyano-6-((2-((4-ethoxyphenyl)amino)-2-oxoethyl)thio)-2-methyl-N-phenylnicotinamide
CID 4031788
N-(4-chlorophenyl)-5-cyano-6-((2-((3,4-dimethylphenyl)amino)-2-oxoethyl)thio)-4-(4-methoxyphenyl)-2-methylnicotinamide
CID 1591643
2-((3-Cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl)thio)-N-(o-tolyl)acetamide
CID 3122421
2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethyl-N-(2-methylphenyl)pyridine-3-carboxamide
CID 16014795
5-cyano-4-(3,4-dimethoxyphenyl)-6-((2-((3,4-dimethylphenyl)amino)-2-oxoethyl)thio)-2-methyl-N-phenylnicotinamide
CID 1599093
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 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide?
The IUPAC name of 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide (CID 1047166) is 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide is COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(Br)cc3)nc(C)c2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide?
The InChIKey is DKFXKBSFOABJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN4O3S/c1-18-26(28(36)34-21-6-4-3-5-7-21)27(19-8-14-23(37-2)15-9-19)24(16-31)29(32-18)38-17-25(35)33-22-12-10-20(30)11-13-22/h3-15H,17H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide?
6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide has a molecular weight of 587.50 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 1047166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).