2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile

C19H14N2O4S — CID 1121572

IUPAC2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccco2)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C19H14N2O4S/c1-11-7-13(18-3-2-6-25-18)14(9-20)19(21-11)26-10-17(24)12-4-5-15(22)16(23)8-12/h2-8,22-23H,10H2,1H3
InChIKeyKWDOKIPEOQXMIR-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.91
Rot. Bonds5

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

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile (PubChem CID 1121572) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile
PubChem CID1121572
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccco2)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C19H14N2O4S/c1-11-7-13(18-3-2-6-25-18)14(9-20)19(21-11)26-10-17(24)12-4-5-15(22)16(23)8-12/h2-8,22-23H,10H2,1H3
InChIKeyKWDOKIPEOQXMIR-UHFFFAOYSA-N
XLogP3.91
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.91
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
6-Cyclopropyl-4-(2-furyl)-2-[(2-oxo-2-phenylethyl)thio]nicotinonitrile
CID 571251
2-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 720372
Methyl 2-[3-cyano-4-(furan-2-yl)-6-phenylpyridin-2-yl]sulfanylacetate
CID 658573
6-Tert-butyl-2-[(cyanomethyl)sulfanyl]-4-(furan-2-yl)pyridine-3-carbonitrile
CID 660809
6-Cyclopropyl-2-ethylsulfanyl-4-(furan-2-yl)pyridine-3-carbonitrile
CID 694333
2-[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 698547
5-Acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 764910
Methyl {[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
CID 658171
ST050406
CID 1121563
2-[2-(Diethylamino)-2-thioxoethylthio]-4-(2-furyl)-6-phenylpyridine-3-carbonit rile
CID 1261602
4-[4-(Benzyloxy)phenyl]-2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3970175

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile (CID 1121572) is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile is Cc1cc(-c2ccco2)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1.
What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile?
The InChIKey is KWDOKIPEOQXMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-11-7-13(18-3-2-6-25-18)14(9-20)19(21-11)26-10-17(24)12-4-5-15(22)16(23)8-12/h2-8,22-23H,10H2,1H3.
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile?
2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile has a molecular weight of 366.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 1121572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).