5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile

C17H14N2O4S — CID 764910

IUPAC5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)c2ccc(O)c(O)c2)nc1C
InChIInChI=1S/C17H14N2O4S/c1-9-13(10(2)20)5-12(7-18)17(19-9)24-8-16(23)11-3-4-14(21)15(22)6-11/h3-6,21-22H,8H2,1-2H3
InChIKeyPFIGCTCGGFRAPI-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.85
Rot. Bonds5

About 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile

5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 764910) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID764910
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)c2ccc(O)c(O)c2)nc1C
InChIInChI=1S/C17H14N2O4S/c1-9-13(10(2)20)5-12(7-18)17(19-9)24-8-16(23)11-3-4-14(21)15(22)6-11/h3-6,21-22H,8H2,1-2H3
InChIKeyPFIGCTCGGFRAPI-UHFFFAOYSA-N
XLogP2.85
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]thio}-4-(methoxymethyl)-6-methylnicotinonitrile
CID 586278
1-(3,4-Dihydroxyphenyl)-2-(4-methyl(2-quinolylthio))ethan-1-one
CID 1083058
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile
CID 1121572
2-Amino-6-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 3130954
2-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 720372
5-Cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]sulfanyl-4-isobutyl-2-methyl-pyridine-3-carboxamide
CID 2264803
1-(3,4-Dihydroxy-phenyl)-2-(quinolin-2-ylsulfanyl)-ethanone
CID 10804979
2-((2-(3,4-Dihydroxyphenyl)-2-oxoethyl)thio)nicotinic acid
CID 15942983
2-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 684484
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-6-phenylnicotinonitrile
CID 1515787
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1301855
2-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 40793931

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (CID 764910) is 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCC(=O)c2ccc(O)c(O)c2)nc1C.
What is the InChIKey of 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is PFIGCTCGGFRAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-9-13(10(2)20)5-12(7-18)17(19-9)24-8-16(23)11-3-4-14(21)15(22)6-11/h3-6,21-22H,8H2,1-2H3.
What are the key properties of 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 342.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 764910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).