4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile

C14H12N2OS2 — CID 685878

IUPAC4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1
InChIInChI=1S/C14H12N2OS2/c1-9-6-10(2)16-14(11(9)7-15)19-8-12(17)13-4-3-5-18-13/h3-6H,8H2,1-2H3
InChIKeyYKZZBXRNQJRYIP-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.61
Rot. Bonds4

About 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile

4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile (PubChem CID 685878) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
PubChem CID685878
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1
InChIInChI=1S/C14H12N2OS2/c1-9-6-10(2)16-14(11(9)7-15)19-8-12(17)13-4-3-5-18-13/h3-6H,8H2,1-2H3
InChIKeyYKZZBXRNQJRYIP-UHFFFAOYSA-N
XLogP3.61
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-Cyclopropyl-2-oxoethyl)thio]-4,6-dimethyl-3-pyridinecarbonitrile
CID 683642
6-Cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 2308471
6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
Methyl 2-(3-cyano-6-thiophen-2-ylpyridin-2-yl)sulfanylacetate
CID 658101
2-[(3,3-Dimethyl-2-oxobutyl)sulfanyl]-4,6-dimethylnicotinonitrile
CID 743792
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Acetyl-6-methyl-2-[(3-methylbutyl)thio]nicotinonitrile
CID 972528
2-[(4-Methyl-2-quinolinyl)thio]-1-(2-thienyl)ethanone
CID 975240
5-Ethyl-4,6-dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]thio}nicotinonitrile
CID 2306393
6-Cyclopropyl-4-(2-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 2307119
5-Acetyl-6-methyl-2-(propylsulfanyl)nicotinonitrile
CID 2767378
6-Cyclopropyl-2-(methylthio)-4-thien-2-ylnicotinonitrile
CID 3244032

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile (CID 685878) is 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1.
What is the InChIKey of 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is YKZZBXRNQJRYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-9-6-10(2)16-14(11(9)7-15)19-8-12(17)13-4-3-5-18-13/h3-6H,8H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile?
4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 288.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 685878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).