4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile

C21H16N2O3S — CID 3911000

IUPAC4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(SCC(=O)c3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H16N2O3S/c1-26-16-9-7-14(8-10-16)17-11-20(23-21(25)18(17)12-22)27-13-19(24)15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,23,25)
InChIKeyQKGVOCFMQLVEEV-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.90
Rot. Bonds6

About 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile

4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile (PubChem CID 3911000) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile
PubChem CID3911000
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(SCC(=O)c3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H16N2O3S/c1-26-16-9-7-14(8-10-16)17-11-20(23-21(25)18(17)12-22)27-13-19(24)15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,23,25)
InChIKeyQKGVOCFMQLVEEV-UHFFFAOYSA-N
XLogP3.90
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 2825970
6-(4-aminophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656714
4-(4-methoxyphenyl)-2-oxo-6-pyridin-4-yl-1H-pyridine-3-carbonitrile
CID 11493199
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 2858387
6-(N-(ethylideneamino)anilino)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 123205206
4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585110
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
6-(3,4-dichlorophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 1475472
6-(4-methoxyphenyl)-2-oxo-4-pyridin-3-yl-1H-pyridine-3-carbonitrile
CID 724369
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3-carbonitrile
CID 4017894

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile (CID 3911000) is 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(SCC(=O)c3ccccc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile?
The InChIKey is QKGVOCFMQLVEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-26-16-9-7-14(8-10-16)17-11-20(23-21(25)18(17)12-22)27-13-19(24)15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,23,25).
What are the key properties of 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile?
4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile has a molecular weight of 376.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 3911000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).