3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile

C21H11N3O2S2 — CID 59159464

IUPAC3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)c1
InChIInChI=1S/C21H11N3O2S2/c22-12-14-4-1-6-16(10-14)19-18-8-3-9-24-20(18)27-21(19)28(25,26)17-7-2-5-15(11-17)13-23/h1-11H
InChIKeyKXCMWSGGDUAUNP-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.54
Rot. Bonds3

About 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile

3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 59159464) has the molecular formula C21H11N3O2S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID59159464
Molecular FormulaC21H11N3O2S2
Molecular Weight401.47 g/mol
Exact Mass401.03
IUPAC Name3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)c1
InChIInChI=1S/C21H11N3O2S2/c22-12-14-4-1-6-16(10-14)19-18-8-3-9-24-20(18)27-21(19)28(25,26)17-7-2-5-15(11-17)13-23/h1-11H
InChIKeyKXCMWSGGDUAUNP-UHFFFAOYSA-N
XLogP4.54
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile (CID 59159464) is 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile is N#Cc1cccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)c1.
What is the InChIKey of 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is KXCMWSGGDUAUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O2S2/c22-12-14-4-1-6-16(10-14)19-18-8-3-9-24-20(18)27-21(19)28(25,26)17-7-2-5-15(11-17)13-23/h1-11H.
What are the key properties of 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile?
3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 59159464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).