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

C20H16N2O3S2 — CID 1215594

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(-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
InChIKeyGMEIJWSKBFAFJK-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.67
Rot. Bonds7

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

2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 1215594) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID1215594
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(-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
InChIKeyGMEIJWSKBFAFJK-UHFFFAOYSA-N
XLogP4.67
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile (CID 1215594) is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile is COc1ccc(C(=O)CSc2nc(-c3cccs3)ccc2C#N)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is GMEIJWSKBFAFJK-UHFFFAOYSA-N. 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.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile?
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 1215594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).