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

C21H14N2O2S2 — CID 24899315

IUPAC3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
SMILESCc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1
InChIInChI=1S/C21H14N2O2S2/c1-14-7-9-16(10-8-14)19-18-6-3-11-23-20(18)26-21(19)27(24,25)17-5-2-4-15(12-17)13-22/h2-12H,1H3
InChIKeyQRMGOBYLUOSECK-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.98
Rot. Bonds3

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

3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile (PubChem CID 24899315) has the molecular formula C21H14N2O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
PubChem CID24899315
Molecular FormulaC21H14N2O2S2
Molecular Weight390.49 g/mol
Exact Mass390.05
IUPAC Name3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
SMILESCc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1
InChIInChI=1S/C21H14N2O2S2/c1-14-7-9-16(10-8-14)19-18-6-3-11-23-20(18)26-21(19)27(24,25)17-5-2-4-15(12-17)13-22/h2-12H,1H3
InChIKeyQRMGOBYLUOSECK-UHFFFAOYSA-N
XLogP4.98
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile (CID 24899315) is 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile is Cc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The InChIKey is QRMGOBYLUOSECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S2/c1-14-7-9-16(10-8-14)19-18-6-3-11-23-20(18)26-21(19)27(24,25)17-5-2-4-15(12-17)13-22/h2-12H,1H3.
What are the key properties of 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile has a molecular weight of 390.49 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24899315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).