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

C17H16N2O4S — CID 586278

IUPAC2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N
InChIInChI=1S/C17H16N2O4S/c1-10-5-12(8-23-2)13(7-18)17(19-10)24-9-16(22)11-3-4-14(20)15(21)6-11/h3-6,20-21H,8-9H2,1-2H3
InChIKeyMSOUCVXDWWIFTI-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.79
Rot. Bonds6

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

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 586278) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID586278
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N
InChIInChI=1S/C17H16N2O4S/c1-10-5-12(8-23-2)13(7-18)17(19-10)24-9-16(22)11-3-4-14(20)15(21)6-11/h3-6,20-21H,8-9H2,1-2H3
InChIKeyMSOUCVXDWWIFTI-UHFFFAOYSA-N
XLogP2.79
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.79
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'}

Analyze 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile
CID 1121572
2-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 720372
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
ST051015
CID 3130947
ST050406
CID 1121563
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
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-6-phenylnicotinonitrile
CID 1515787
2-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 1215594
6-Tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1086389

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 586278) is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N.
What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is MSOUCVXDWWIFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-10-5-12(8-23-2)13(7-18)17(19-10)24-9-16(22)11-3-4-14(20)15(21)6-11/h3-6,20-21H,8-9H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 344.39 g/mol, XLogP of 2.79, 6 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-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 586278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).