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

C19H16N2O2S — CID 743878

IUPAC(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)C[C@H]1c1cccc(O)c1
InChIInChI=1S/C19H16N2O2S/c20-11-17-16(14-7-4-8-15(22)9-14)10-18(23)21-19(17)24-12-13-5-2-1-3-6-13/h1-9,16,22H,10,12H2,(H,21,23)/t16-/m0/s1
InChIKeyUMNKJKWLTTUYDX-INIZCTEOSA-N
MW336.42 g/mol
LogP3.66
Rot. Bonds4

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

(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 743878) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID743878
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)C[C@H]1c1cccc(O)c1
InChIInChI=1S/C19H16N2O2S/c20-11-17-16(14-7-4-8-15(22)9-14)10-18(23)21-19(17)24-12-13-5-2-1-3-6-13/h1-9,16,22H,10,12H2,(H,21,23)/t16-/m0/s1
InChIKeyUMNKJKWLTTUYDX-INIZCTEOSA-N
XLogP3.66
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4227132
(4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6548523
2-[[(4S)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872542
2-[[(4R)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872541
(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 697822
(4R)-6-benzylsulfanyl-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1068404
(4R)-6-benzylsulfanyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126137791
(4R)-6-benzylsulfanyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 783347
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126317744
benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120844
(4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126331325
2-[[(4R)-5-cyano-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 1108592

Frequently Asked Questions

What is the IUPAC name of (4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 743878) is (4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCc2ccccc2)NC(=O)C[C@H]1c1cccc(O)c1.
What is the InChIKey of (4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is UMNKJKWLTTUYDX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16N2O2S/c20-11-17-16(14-7-4-8-15(22)9-14)10-18(23)21-19(17)24-12-13-5-2-1-3-6-13/h1-9,16,22H,10,12H2,(H,21,23)/t16-/m0/s1.
What are the key properties of (4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 743878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).