N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C22H20ClN3O2S — CID 1315413

IUPACN-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1ccccc1[C@H]1CC(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C1C#N
InChIInChI=1S/C22H20ClN3O2S/c1-13-6-3-4-7-15(13)16-10-20(27)26-22(17(16)11-24)29-12-21(28)25-19-9-5-8-18(23)14(19)2/h3-9,16H,10,12H2,1-2H3,(H,25,28)(H,26,27)/t16-/m1/s1
InChIKeyYBFDHWNONCABPE-MRXNPFEDSA-N
MW425.94 g/mol
LogP4.67
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 1315413) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID1315413
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1ccccc1[C@H]1CC(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C1C#N
InChIInChI=1S/C22H20ClN3O2S/c1-13-6-3-4-7-15(13)16-10-20(27)26-22(17(16)11-24)29-12-21(28)25-19-9-5-8-18(23)14(19)2/h3-9,16H,10,12H2,1-2H3,(H,25,28)(H,26,27)/t16-/m1/s1
InChIKeyYBFDHWNONCABPE-MRXNPFEDSA-N
XLogP4.67
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126323740
2-[[(4S)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7391974
N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2941781
2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1050739
2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4318409
2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
CID 1311015
N-(3-chloro-4-methylphenyl)-2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3825255
methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3753408
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3794607
2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126318687
N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 41473713
2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 41316154

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 1315413) is N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1ccccc1[C@H]1CC(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C1C#N.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is YBFDHWNONCABPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-13-6-3-4-7-15(13)16-10-20(27)26-22(17(16)11-24)29-12-21(28)25-19-9-5-8-18(23)14(19)2/h3-9,16H,10,12H2,1-2H3,(H,25,28)(H,26,27)/t16-/m1/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 425.94 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 1315413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).