3-prop-2-enyl-1-benzothiophene-2-carboxylic acid

C12H10O2S — CID 82364874

IUPAC3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
SMILESC=CCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H10O2S/c1-2-5-9-8-6-3-4-7-10(8)15-11(9)12(13)14/h2-4,6-7H,1,5H2,(H,13,14)
InChIKeyDGHOYBAYBJFEQW-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.33
Rot. Bonds3

About 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid

3-prop-2-enyl-1-benzothiophene-2-carboxylic acid (PubChem CID 82364874) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
PubChem CID82364874
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
SMILESC=CCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H10O2S/c1-2-5-9-8-6-3-4-7-10(8)15-11(9)12(13)14/h2-4,6-7H,1,5H2,(H,13,14)
InChIKeyDGHOYBAYBJFEQW-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-enyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 84750982
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107853921
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43155275
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
3-formyl-1-benzothiophene-2-carboxylic acid
CID 119088454

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid (CID 82364874) is 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid is C=CCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is DGHOYBAYBJFEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c1-2-5-9-8-6-3-4-7-10(8)15-11(9)12(13)14/h2-4,6-7H,1,5H2,(H,13,14).
What are the key properties of 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid?
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 218.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 82364874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).