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

C18H16N2OS2 — CID 126139061

IUPAC(4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(CSC2=C(C#N)[C@@H](c3cccs3)CC(=O)N2)cc1
InChIInChI=1S/C18H16N2OS2/c1-12-4-6-13(7-5-12)11-23-18-15(10-19)14(9-17(21)20-18)16-3-2-8-22-16/h2-8,14H,9,11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyLQOUHZHJPUAPHI-AWEZNQCLSA-N
MW340.47 g/mol
LogP4.33
Rot. Bonds4

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

(4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126139061) has the molecular formula C18H16N2OS2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126139061
Molecular FormulaC18H16N2OS2
Molecular Weight340.47 g/mol
Exact Mass340.07
IUPAC Name(4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(CSC2=C(C#N)[C@@H](c3cccs3)CC(=O)N2)cc1
InChIInChI=1S/C18H16N2OS2/c1-12-4-6-13(7-5-12)11-23-18-15(10-19)14(9-17(21)20-18)16-3-2-8-22-16/h2-8,14H,9,11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyLQOUHZHJPUAPHI-AWEZNQCLSA-N
XLogP4.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4R)-6-benzylsulfanyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126137791
6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2909923
(4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126132241
(4S)-4-(furan-2-yl)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126138399
(4R)-6-benzylsulfanyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 783347
(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 988702
N-benzyl-2-[[(4R)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126132375
N-benzyl-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126132360
(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 697822
N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126141786
(4R)-6-benzylsulfanyl-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1068404
2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 126138881

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126139061) is (4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1ccc(CSC2=C(C#N)[C@@H](c3cccs3)CC(=O)N2)cc1.
What is the InChIKey of (4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is LQOUHZHJPUAPHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16N2OS2/c1-12-4-6-13(7-5-12)11-23-18-15(10-19)14(9-17(21)20-18)16-3-2-8-22-16/h2-8,14H,9,11H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 340.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126139061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).