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

C18H18N2O3S — CID 684484

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-11-7-12(2)20-18(14(11)9-19)24-10-15(21)13-5-6-16(22-3)17(8-13)23-4/h5-8H,10H2,1-4H3
InChIKeyNCUYANKHFQPXFB-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.56
Rot. Bonds6

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

2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 684484) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID684484
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-11-7-12(2)20-18(14(11)9-19)24-10-15(21)13-5-6-16(22-3)17(8-13)23-4/h5-8H,10H2,1-4H3
InChIKeyNCUYANKHFQPXFB-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 684484) is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NCUYANKHFQPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-7-12(2)20-18(14(11)9-19)24-10-15(21)13-5-6-16(22-3)17(8-13)23-4/h5-8H,10H2,1-4H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(3,4-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-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 684484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).