3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid

C12H11BrO2S — CID 117120735

IUPAC3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1csc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H11BrO2S/c1-7(12(14)15)4-8-6-16-11-3-2-9(13)5-10(8)11/h2-3,5-7H,4H2,1H3,(H,14,15)
InChIKeyAWKZHVWQVWPCHC-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.93
Rot. Bonds3

About 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid

3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid (PubChem CID 117120735) has the molecular formula C12H11BrO2S and a molecular weight of 299.19 g/mol. Its IUPAC name is 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
PubChem CID117120735
Molecular FormulaC12H11BrO2S
Molecular Weight299.19 g/mol
Exact Mass297.97
IUPAC Name3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1csc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H11BrO2S/c1-7(12(14)15)4-8-6-16-11-3-2-9(13)5-10(8)11/h2-3,5-7H,4H2,1H3,(H,14,15)
InChIKeyAWKZHVWQVWPCHC-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic 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

2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid
CID 117120692
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid
CID 69381365
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117467082
5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
CID 68984698
(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
CID 6947550
(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
CID 6947090
5-bromo-3-prop-2-enyl-1-benzothiophene
CID 154710400
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 11725534

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid (CID 117120735) is 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid is CC(Cc1csc2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The InChIKey is AWKZHVWQVWPCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2S/c1-7(12(14)15)4-8-6-16-11-3-2-9(13)5-10(8)11/h2-3,5-7H,4H2,1H3,(H,14,15).
What are the key properties of 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid has a molecular weight of 299.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117120735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).