3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid

C12H7NO2S — CID 67167584

IUPAC3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid
SMILESN#CC=Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H7NO2S/c13-7-3-5-9-8-4-1-2-6-10(8)16-11(9)12(14)15/h1-6H,(H,14,15)
InChIKeyAJAOVCXIOJHUDV-UHFFFAOYSA-N
MW229.26 g/mol
LogP3.14
Rot. Bonds2

About 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid

3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 67167584) has the molecular formula C12H7NO2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID67167584
Molecular FormulaC12H7NO2S
Molecular Weight229.26 g/mol
Exact Mass229.02
IUPAC Name3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid
SMILESN#CC=Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H7NO2S/c13-7-3-5-9-8-4-1-2-6-10(8)16-11(9)12(14)15/h1-6H,(H,14,15)
InChIKeyAJAOVCXIOJHUDV-UHFFFAOYSA-N
XLogP3.14
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-formyl-1-benzothiophene-2-carboxylic acid
CID 119088454
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405
3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888953
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888952
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 161110509
3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid
CID 21459895
3-(propylamino)-1-benzothiophene-2-carboxylic acid
CID 122440470
3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
CID 69121464
3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid
CID 6868866

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid (CID 67167584) is 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid is N#CC=Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is AJAOVCXIOJHUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S/c13-7-3-5-9-8-4-1-2-6-10(8)16-11(9)12(14)15/h1-6H,(H,14,15).
What are the key properties of 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid?
3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 67167584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).