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

C13H10Cl2N2OS — CID 746254

IUPAC(4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCSC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1
InChIInChI=1S/C13H10Cl2N2OS/c1-19-13-9(6-16)8(5-11(18)17-13)7-3-2-4-10(14)12(7)15/h2-4,8H,5H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyPAPBFOZDAHVCDY-MRVPVSSYSA-N
MW313.21 g/mol
LogP3.70
Rot. Bonds2

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

(4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 746254) has the molecular formula C13H10Cl2N2OS and a molecular weight of 313.21 g/mol. Its IUPAC name is (4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID746254
Molecular FormulaC13H10Cl2N2OS
Molecular Weight313.21 g/mol
Exact Mass311.99
IUPAC Name(4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCSC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1
InChIInChI=1S/C13H10Cl2N2OS/c1-19-13-9(6-16)8(5-11(18)17-13)7-3-2-4-10(14)12(7)15/h2-4,8H,5H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyPAPBFOZDAHVCDY-MRVPVSSYSA-N
XLogP3.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3548257
butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 4261848
(4R)-6-benzylsulfanyl-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1068404
(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740691
(4R)-4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7064195
(4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 789546
4-(4-ethylphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3120838
(4S)-4-(4-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7115267
(4R)-6-methylsulfanyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 919128
(4R)-6-ethylsulfanyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6935903
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
(4S)-4-(4-ethoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740430

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 746254) is (4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CSC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1.
What is the InChIKey of (4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is PAPBFOZDAHVCDY-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H10Cl2N2OS/c1-19-13-9(6-16)8(5-11(18)17-13)7-3-2-4-10(14)12(7)15/h2-4,8H,5H2,1H3,(H,17,18)/t8-/m1/s1.
What are the key properties of (4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 313.21 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 746254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).