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

C18H18N2O3S — CID 911637

IUPAC2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)c(OC)c1
InChIInChI=1S/C18H18N2O3S/c1-11-7-12(2)20-18(15(11)9-19)24-10-16(21)14-6-5-13(22-3)8-17(14)23-4/h5-8H,10H2,1-4H3
InChIKeyUFTSXMDPVIFNRP-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.56
Rot. Bonds6

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

2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 911637) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID911637
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)c(OC)c1
InChIInChI=1S/C18H18N2O3S/c1-11-7-12(2)20-18(15(11)9-19)24-10-16(21)14-6-5-13(22-3)8-17(14)23-4/h5-8H,10H2,1-4H3
InChIKeyUFTSXMDPVIFNRP-UHFFFAOYSA-N
XLogP3.56
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3-carbonitrile
CID 4017894
2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 22330960
N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-methoxybenzamide
CID 41432856
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 2647989
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
1-(2,4-dimethoxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 71942192
2-amino-4-(4-chlorophenyl)-6-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739529
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethylpyridine-3-carbonitrile
CID 22333224
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7487982
1-(2,4-dimethoxyphenyl)-2-quinolin-2-ylsulfanylethanone
CID 7755035

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 911637) is 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)c(OC)c1.
What is the InChIKey of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is UFTSXMDPVIFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-7-12(2)20-18(15(11)9-19)24-10-16(21)14-6-5-13(22-3)8-17(14)23-4/h5-8H,10H2,1-4H3.
What are the key properties of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 911637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).