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

C14H12Cl2N2OS — CID 740691

IUPAC(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1
InChIInChI=1S/C14H12Cl2N2OS/c1-2-20-14-11(7-17)10(6-13(19)18-14)9-4-3-8(15)5-12(9)16/h3-5,10H,2,6H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyNIGWZYRPVYYLKY-SNVBAGLBSA-N
MW327.24 g/mol
LogP4.09
Rot. Bonds3

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

(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 740691) has the molecular formula C14H12Cl2N2OS and a molecular weight of 327.24 g/mol. Its IUPAC name is (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID740691
Molecular FormulaC14H12Cl2N2OS
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1
InChIInChI=1S/C14H12Cl2N2OS/c1-2-20-14-11(7-17)10(6-13(19)18-14)9-4-3-8(15)5-12(9)16/h3-5,10H,2,6H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyNIGWZYRPVYYLKY-SNVBAGLBSA-N
XLogP4.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile with MolForge

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Related Compounds

(4R)-6-ethylsulfanyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6935903
(4R)-4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7064195
6-ethylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4227132
(4R)-6-benzylsulfanyl-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1068404
(4R)-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126144322
(4S)-4-(2,3-dichlorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746254
ethyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3548257
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740695
butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 4261848
(4R)-6-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126150252
(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 988702

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 740691) is (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CCSC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1.
What is the InChIKey of (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is NIGWZYRPVYYLKY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12Cl2N2OS/c1-2-20-14-11(7-17)10(6-13(19)18-14)9-4-3-8(15)5-12(9)16/h3-5,10H,2,6H2,1H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 327.24 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 740691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).