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

C12H9ClN2OS — CID 789546

IUPAC(4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(=O)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C12H9ClN2OS/c13-10-4-2-1-3-7(10)8-5-11(16)15-12(17)9(8)6-14/h1-4,8,17H,5H2,(H,15,16)/t8-/m1/s1
InChIKeyGWXBVHXMWBYSCL-MRVPVSSYSA-N
MW264.74 g/mol
LogP2.61
Rot. Bonds1

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

(4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 789546) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID789546
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name(4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(=O)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C12H9ClN2OS/c13-10-4-2-1-3-7(10)8-5-11(16)15-12(17)9(8)6-14/h1-4,8,17H,5H2,(H,15,16)/t8-/m1/s1
InChIKeyGWXBVHXMWBYSCL-MRVPVSSYSA-N
XLogP2.61
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7090616
(4R)-6-benzylsulfanyl-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1068404
(4S)-4-(furan-2-yl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7128627
(4R)-4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7064195
(4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746254
(4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 915496
(4S)-4-(2-chlorophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902621
(4R)-4-(2-chlorophenyl)-1,3,4,7-tetrahydrofuro[3,4-b]pyridine-2,5-dione
CID 1488617
(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740691
(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 1388320
(4R)-4-(2-chlorophenyl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 878755
N-[(2-chlorophenyl)methyl]-2-[[(4R)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1050724

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 789546) is (4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(S)NC(=O)C[C@@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is GWXBVHXMWBYSCL-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c13-10-4-2-1-3-7(10)8-5-11(16)15-12(17)9(8)6-14/h1-4,8,17H,5H2,(H,15,16)/t8-/m1/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 264.74 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 789546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).