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

C13H12O3S — CID 82364901

IUPAC3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(=O)CCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H12O3S/c1-8(14)6-7-10-9-4-2-3-5-11(9)17-12(10)13(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyQPNCPICLAFVJJI-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.12
Rot. Bonds4

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

3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 82364901) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
PubChem CID82364901
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(=O)CCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H12O3S/c1-8(14)6-7-10-9-4-2-3-5-11(9)17-12(10)13(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyQPNCPICLAFVJJI-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364898
3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43155275
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 63864111
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid (CID 82364901) is 3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid is CC(=O)CCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is QPNCPICLAFVJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-8(14)6-7-10-9-4-2-3-5-11(9)17-12(10)13(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid?
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 82364901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).