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

C20H16Cl2N2OS — CID 988702

IUPAC(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc([C@@H]2CC(=O)NC(SCc3ccc(Cl)c(Cl)c3)=C2C#N)cc1
InChIInChI=1S/C20H16Cl2N2OS/c1-12-2-5-14(6-3-12)15-9-19(25)24-20(16(15)10-23)26-11-13-4-7-17(21)18(22)8-13/h2-8,15H,9,11H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyFBIXCGDYYFODPC-HNNXBMFYSA-N
MW403.33 g/mol
LogP5.57
Rot. Bonds4

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

(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 988702) has the molecular formula C20H16Cl2N2OS and a molecular weight of 403.33 g/mol. Its IUPAC name is (4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID988702
Molecular FormulaC20H16Cl2N2OS
Molecular Weight403.33 g/mol
Exact Mass402.04
IUPAC Name(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc([C@@H]2CC(=O)NC(SCc3ccc(Cl)c(Cl)c3)=C2C#N)cc1
InChIInChI=1S/C20H16Cl2N2OS/c1-12-2-5-14(6-3-12)15-9-19(25)24-20(16(15)10-23)26-11-13-4-7-17(21)18(22)8-13/h2-8,15H,9,11H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyFBIXCGDYYFODPC-HNNXBMFYSA-N
XLogP5.57
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.33
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 697822
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126317744
(4S)-4-(furan-2-yl)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126138399
(4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126139061
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
4-(4-ethylphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3120838
N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 988803
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3274304
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3335671
N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2940870
(4R)-6-benzylsulfanyl-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1068404
2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1142272

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 988702) is (4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1ccc([C@@H]2CC(=O)NC(SCc3ccc(Cl)c(Cl)c3)=C2C#N)cc1.
What is the InChIKey of (4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is FBIXCGDYYFODPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16Cl2N2OS/c1-12-2-5-14(6-3-12)15-9-19(25)24-20(16(15)10-23)26-11-13-4-7-17(21)18(22)8-13/h2-8,15H,9,11H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 403.33 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 988702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).