2-(1-benzothiophen-7-yl)-3-methylbutanoic acid

C13H14O2S — CID 81147123

IUPAC2-(1-benzothiophen-7-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc2ccsc12
InChIInChI=1S/C13H14O2S/c1-8(2)11(13(14)15)10-5-3-4-9-6-7-16-12(9)10/h3-8,11H,1-2H3,(H,14,15)
InChIKeyVBWLHPKWOQUTDL-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.73
Rot. Bonds3

About 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid

2-(1-benzothiophen-7-yl)-3-methylbutanoic acid (PubChem CID 81147123) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-7-yl)-3-methylbutanoic acid
PubChem CID81147123
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name2-(1-benzothiophen-7-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc2ccsc12
InChIInChI=1S/C13H14O2S/c1-8(2)11(13(14)15)10-5-3-4-9-6-7-16-12(9)10/h3-8,11H,1-2H3,(H,14,15)
InChIKeyVBWLHPKWOQUTDL-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzothiophen-7-yl)-2,3-dimethylbutan-1-amine
CID 105022064
[1-(1-benzothiophen-7-yl)-2-methylpropyl]hydrazine
CID 105199493
1-(1-benzothiophen-7-yl)-2-methylpropan-1-one
CID 81153250
2-(1H-indol-7-yl)-3-methylbutanoic acid
CID 82614338
1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol
CID 103448864
methyl 2-(1-benzothiophen-7-yl)butanoate
CID 81147486
1-(1-benzothiophen-7-yl)-2-methylsulfonylpropan-1-amine
CID 105021997
7-(1-chlorobutyl)-1-benzothiophene
CID 126973958
7-(4-bromopentan-2-yl)-1-benzothiophene
CID 81148326
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
1-(1-benzothiophen-7-yl)-2-methylbutan-1-amine
CID 81154241
1-benzothiophen-7-yl-(1-methylcyclopropyl)methanol
CID 81153991

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid (CID 81147123) is 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cccc2ccsc12.
What is the InChIKey of 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid?
The InChIKey is VBWLHPKWOQUTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-8(2)11(13(14)15)10-5-3-4-9-6-7-16-12(9)10/h3-8,11H,1-2H3,(H,14,15).
What are the key properties of 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid?
2-(1-benzothiophen-7-yl)-3-methylbutanoic acid has a molecular weight of 234.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-7-yl)-3-methylbutanoic acid is sourced from PubChem (CID 81147123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).