6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile

C17H16N2O3S — CID 2745220

IUPAC6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C17H16N2O3S/c1-21-17(22-2)14-9-8-13(10-18)16(19-14)23-11-15(20)12-6-4-3-5-7-12/h3-9,17H,11H2,1-2H3
InChIKeyAZOWHXIJIBOADP-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.22
Rot. Bonds7

About 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile

6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile (PubChem CID 2745220) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile
PubChem CID2745220
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C17H16N2O3S/c1-21-17(22-2)14-9-8-13(10-18)16(19-14)23-11-15(20)12-6-4-3-5-7-12/h3-9,17H,11H2,1-2H3
InChIKeyAZOWHXIJIBOADP-UHFFFAOYSA-N
XLogP3.22
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Benzylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745217
6-(Dimethoxymethyl)-2-[(4-methylbenzyl)thio]nicotinonitrile
CID 2745214
N-(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}ethyl)-N,N-dimethyl-2-oxo-2-phenylethanaminium
CID 16187524
2-[2-(2,4-Difluoro-phenyl)-2-oxo-ethylsulfanyl]-4-methoxymethyl-6-methyl-nicotinonitrile
CID 588243
6-(Dimethoxymethyl)-2-(methylthio)nicotinonitrile
CID 2745215
2-(2-(4-Chlorophenyl)-2-oxoethylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745234
Methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate
CID 2745663
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 682943
2-{[2-(2,4-Dimethylphenyl)-2-oxoethyl]sulfanyl}-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 683644
N-(3-acetylphenyl)-2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanylacetamide
CID 1352246
6-(Dimethoxymethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 2745235
Methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate
CID 2745664

Frequently Asked Questions

What is the IUPAC name of 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile (CID 2745220) is 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile is COC(OC)c1ccc(C#N)c(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile?
The InChIKey is AZOWHXIJIBOADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-17(22-2)14-9-8-13(10-18)16(19-14)23-11-15(20)12-6-4-3-5-7-12/h3-9,17H,11H2,1-2H3.
What are the key properties of 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile?
6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile has a molecular weight of 328.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethoxymethyl)-2-phenacylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2745220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).