2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide

C16H15ClN2O2S — CID 606916

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(N)=O)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN2O2S/c1-9-7-10(2)19-16(14(9)15(18)21)22-8-13(20)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H2,18,21)
InChIKeyCCVFBVUSZWJXRO-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.43
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide (PubChem CID 606916) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
PubChem CID606916
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(N)=O)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN2O2S/c1-9-7-10(2)19-16(14(9)15(18)21)22-8-13(20)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H2,18,21)
InChIKeyCCVFBVUSZWJXRO-UHFFFAOYSA-N
XLogP3.43
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(4-chlorophenyl)methanone
CID 698106
4,6-Dimethyl-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-nicotinamide
CID 717110
4-(4-chlorophenyl)-5-cyano-6-((2-((2-ethylphenyl)amino)-2-oxoethyl)thio)-2-methyl-N-phenylnicotinamide
CID 1927600
[4-(4-Chloro-phenyl)-3-cyano-6-methyl-5-o-tolylcarbamoyl-pyridin-2-ylsulfanyl]-acetic acid methyl ester
CID 1928328
2-[2-(2,4-Dichloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1416207
4,6-Dimethyl-N-(3-methylphenyl)-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carboxamide
CID 16014814
4,6-Dimethyl-2-propylsulfanyl-nicotinamide
CID 2906254
2-[(4-Acetyl-phenylcarbamoyl)-methylsulfanyl]-4,6-dimethyl-nicotinamide
CID 613984
4,6-Dimethyl-2-{[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thio}nicotinamide
CID 972613
4,6-Dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylpyridine-3-carboxamide
CID 2385910
2-(Methylthio)-6-phenylnicotinamide
CID 2215090
4,6-dimethyl-N-(3-methylphenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyridine-3-carboxamide
CID 16014812

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide (CID 606916) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide is Cc1cc(C)c(C(N)=O)c(SCC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide?
The InChIKey is CCVFBVUSZWJXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-9-7-10(2)19-16(14(9)15(18)21)22-8-13(20)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H2,18,21).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide has a molecular weight of 334.83 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 606916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).