2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile

C20H17N2O3S2+ — CID 5199127

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2[nH+]c(-c3cccs3)ccc2C#N)cc1OC
InChIInChI=1S/C20H16N2O3S2/c1-24-17-8-6-13(10-18(17)25-2)16(23)12-27-20-14(11-21)5-7-15(22-20)19-4-3-9-26-19/h3-10H,12H2,1-2H3/p+1
InChIKeyGMEIJWSKBFAFJK-UHFFFAOYSA-O
MW397.50 g/mol
LogP4.09
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile

2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile (PubChem CID 5199127) has the molecular formula C20H17N2O3S2+ and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile
PubChem CID5199127
Molecular FormulaC20H17N2O3S2+
Molecular Weight397.50 g/mol
Exact Mass397.07
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2[nH+]c(-c3cccs3)ccc2C#N)cc1OC
InChIInChI=1S/C20H16N2O3S2/c1-24-17-8-6-13(10-18(17)25-2)16(23)12-27-20-14(11-21)5-7-15(22-20)19-4-3-9-26-19/h3-10H,12H2,1-2H3/p+1
InChIKeyGMEIJWSKBFAFJK-UHFFFAOYSA-O
XLogP4.09
TPSA73.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile
CID 7310372
N-(3-cyanothiophen-2-yl)-3,4-dimethoxybenzamide
CID 7164206
1-(3-chloro-4-methoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7488029
methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300
2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 40968666
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982880
2-methoxy-5-propanoylbenzonitrile
CID 39238144
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
1-(3,4-dimethylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 38924205

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile (CID 5199127) is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile is COc1ccc(C(=O)CSc2[nH+]c(-c3cccs3)ccc2C#N)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile?
The InChIKey is GMEIJWSKBFAFJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N2O3S2/c1-24-17-8-6-13(10-18(17)25-2)16(23)12-27-20-14(11-21)5-7-15(22-20)19-4-3-9-26-19/h3-10H,12H2,1-2H3/p+1.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile?
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile has a molecular weight of 397.50 g/mol, XLogP of 4.09, 7 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-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 5199127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).