(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C21H20N2OS — CID 697822

IUPAC(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCc1ccc([C@H]2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1
InChIInChI=1S/C21H20N2OS/c1-2-15-8-10-17(11-9-15)18-12-20(24)23-21(19(18)13-22)25-14-16-6-4-3-5-7-16/h3-11,18H,2,12,14H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyALGXVRPKAWHXBD-GOSISDBHSA-N
MW348.47 g/mol
LogP4.52
Rot. Bonds5

About (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 697822) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID697822
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCc1ccc([C@H]2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1
InChIInChI=1S/C21H20N2OS/c1-2-15-8-10-17(11-9-15)18-12-20(24)23-21(19(18)13-22)25-14-16-6-4-3-5-7-16/h3-11,18H,2,12,14H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyALGXVRPKAWHXBD-GOSISDBHSA-N
XLogP4.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethylphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3120838
benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120844
(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 743878
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126317744
(4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6548523
(4R)-6-benzylsulfanyl-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1068404
(4R)-6-benzylsulfanyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 783347
(4R)-6-benzylsulfanyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126137791
(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 988702
methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126316295
N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2940870
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221

Frequently Asked Questions

What is the IUPAC name of (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 697822) is (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CCc1ccc([C@H]2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1.
What is the InChIKey of (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is ALGXVRPKAWHXBD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-2-15-8-10-17(11-9-15)18-12-20(24)23-21(19(18)13-22)25-14-16-6-4-3-5-7-16/h3-11,18H,2,12,14H2,1H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 348.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 697822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).