3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile

C21H14N2O3S2 — CID 59159436

IUPAC3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
SMILESCOc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1
InChIInChI=1S/C21H14N2O3S2/c1-26-16-9-7-15(8-10-16)19-18-6-3-11-23-20(18)27-21(19)28(24,25)17-5-2-4-14(12-17)13-22/h2-12H,1H3
InChIKeyWIOHZNZNNDVEGL-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.68
Rot. Bonds4

About 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile

3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile (PubChem CID 59159436) has the molecular formula C21H14N2O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
PubChem CID59159436
Molecular FormulaC21H14N2O3S2
Molecular Weight406.49 g/mol
Exact Mass406.04
IUPAC Name3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
SMILESCOc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1
InChIInChI=1S/C21H14N2O3S2/c1-26-16-9-7-15(8-10-16)19-18-6-3-11-23-20(18)27-21(19)28(24,25)17-5-2-4-14(12-17)13-22/h2-12H,1H3
InChIKeyWIOHZNZNNDVEGL-UHFFFAOYSA-N
XLogP4.68
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile (CID 59159436) is 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile is COc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The InChIKey is WIOHZNZNNDVEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S2/c1-26-16-9-7-15(8-10-16)19-18-6-3-11-23-20(18)27-21(19)28(24,25)17-5-2-4-14(12-17)13-22/h2-12H,1H3.
What are the key properties of 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile is sourced from PubChem (CID 59159436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).