2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide

C23H22ClN3O3S — CID 23609883

IUPAC2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-14-11-15(2)25-23(31-13-20(28)26-18-6-4-5-16(24)12-18)21(14)22(29)27-17-7-9-19(30-3)10-8-17/h4-12H,13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyYNDZMMIKOONPFN-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.34
Rot. Bonds7

About 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide

2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide (PubChem CID 23609883) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
PubChem CID23609883
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-14-11-15(2)25-23(31-13-20(28)26-18-6-4-5-16(24)12-18)21(14)22(29)27-17-7-9-19(30-3)10-8-17/h4-12H,13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyYNDZMMIKOONPFN-UHFFFAOYSA-N
XLogP5.34
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 23609934
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-phenylpyridine-3-carboxamide
CID 23609729
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 23609825
2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 23609826
2-chloro-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
CID 4862032
N-(2-ethoxyphenyl)-4,6-dimethyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 23609909
4,6-dimethyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 23609750
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
N-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906516
4,6-dimethyl-N-(4-methylphenyl)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylpyridine-3-carboxamide
CID 40985933
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 18561852
6-N-(4-chloro-2-methylphenyl)-2-N-(4-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100888

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide (CID 23609883) is 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide is COc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide?
The InChIKey is YNDZMMIKOONPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-14-11-15(2)25-23(31-13-20(28)26-18-6-4-5-16(24)12-18)21(14)22(29)27-17-7-9-19(30-3)10-8-17/h4-12H,13H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide?
2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 23609883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).