2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C16H14N2O3S — CID 720372

IUPAC2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C16H14N2O3S/c1-9-5-10(2)18-16(12(9)7-17)22-8-15(21)11-3-4-13(19)14(20)6-11/h3-6,19-20H,8H2,1-2H3
InChIKeyKMHRFXOYFNUYGF-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.96
Rot. Bonds4

About 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 720372) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID720372
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C16H14N2O3S/c1-9-5-10(2)18-16(12(9)7-17)22-8-15(21)11-3-4-13(19)14(20)6-11/h3-6,19-20H,8H2,1-2H3
InChIKeyKMHRFXOYFNUYGF-UHFFFAOYSA-N
XLogP2.96
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-Benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 698547
5-Cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]sulfanyl-4-isobutyl-2-methyl-pyridine-3-carboxamide
CID 2264803
5-Acetyl-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 764910
ST050406
CID 1121563
1-(3,4-Dihydroxyphenyl)-2-(pyridin-2-ylsulfanyl)ethan-1-one
CID 4259371
1-(3,4-Dihydroxy-phenyl)-2-(quinolin-2-ylsulfanyl)-ethanone
CID 10804979
4-[4-(Benzyloxy)phenyl]-2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3970175
2-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 684484

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 720372) is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)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-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is KMHRFXOYFNUYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-9-5-10(2)18-16(12(9)7-17)22-8-15(21)11-3-4-13(19)14(20)6-11/h3-6,19-20H,8H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 314.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 720372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).