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

C21H17ClFN3O3S — CID 126317281

IUPAC2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCOc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccccc3F)=C2C#N)cc1Cl
InChIInChI=1S/C21H17ClFN3O3S/c1-29-18-7-6-12(8-15(18)22)13-9-19(27)26-21(14(13)10-24)30-11-20(28)25-17-5-3-2-4-16(17)23/h2-8,13H,9,11H2,1H3,(H,25,28)(H,26,27)/t13-/m0/s1
InChIKeyFJMSDWTYVADWAC-ZDUSSCGKSA-N
MW445.90 g/mol
LogP4.20
Rot. Bonds6

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

2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 126317281) has the molecular formula C21H17ClFN3O3S and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID126317281
Molecular FormulaC21H17ClFN3O3S
Molecular Weight445.90 g/mol
Exact Mass445.07
IUPAC Name2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCOc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccccc3F)=C2C#N)cc1Cl
InChIInChI=1S/C21H17ClFN3O3S/c1-29-18-7-6-12(8-15(18)22)13-9-19(27)26-21(14(13)10-24)30-11-20(28)25-17-5-3-2-4-16(17)23/h2-8,13H,9,11H2,1H3,(H,25,28)(H,26,27)/t13-/m0/s1
InChIKeyFJMSDWTYVADWAC-ZDUSSCGKSA-N
XLogP4.20
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126318687
2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2138794
2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 126322470
2-[[(4R)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126309029
2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2138797
methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 42486030
2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126320905
2-[[5-cyano-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142253
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
N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 22331792
methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126320975
methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126320979

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 126317281) is 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is COc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccccc3F)=C2C#N)cc1Cl.
What is the InChIKey of 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is FJMSDWTYVADWAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S/c1-29-18-7-6-12(8-15(18)22)13-9-19(27)26-21(14(13)10-24)30-11-20(28)25-17-5-3-2-4-16(17)23/h2-8,13H,9,11H2,1H3,(H,25,28)(H,26,27)/t13-/m0/s1.
What are the key properties of 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 445.90 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126317281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).