(4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C13H12N2O2S — CID 915496

IUPAC(4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCOc1ccc([C@@H]2CC(=O)NC(S)=C2C#N)cc1
InChIInChI=1S/C13H12N2O2S/c1-17-9-4-2-8(3-5-9)10-6-12(16)15-13(18)11(10)7-14/h2-5,10,18H,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeySXXXBIRWBOWAMW-JTQLQIEISA-N
MW260.32 g/mol
LogP1.96
Rot. Bonds2

About (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

(4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 915496) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID915496
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name(4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCOc1ccc([C@@H]2CC(=O)NC(S)=C2C#N)cc1
InChIInChI=1S/C13H12N2O2S/c1-17-9-4-2-8(3-5-9)10-6-12(16)15-13(18)11(10)7-14/h2-5,10,18H,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeySXXXBIRWBOWAMW-JTQLQIEISA-N
XLogP1.96
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7115267
(4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 51426196
6-methoxy-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11437239
(4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 789546
(4S)-6-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126321819
(4S)-4-(furan-2-yl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7128627
(4S)-4-(4-ethoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740430
N-(4-bromophenyl)-2-[[(4S)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108610
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126326364
N-(4-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1142216
N-(4-bromophenyl)-2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3120821
2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 3710936

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 915496) is (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is COc1ccc([C@@H]2CC(=O)NC(S)=C2C#N)cc1.
What is the InChIKey of (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is SXXXBIRWBOWAMW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-17-9-4-2-8(3-5-9)10-6-12(16)15-13(18)11(10)7-14/h2-5,10,18H,6H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 260.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 915496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).