3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid

C13H13BrO2S — CID 84744417

IUPAC3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc2sc(C(=O)O)c(Br)c2c1
InChIInChI=1S/C13H13BrO2S/c1-13(2,3)7-4-5-9-8(6-7)10(14)11(17-9)12(15)16/h4-6H,1-3H3,(H,15,16)
InChIKeyIJBNGASXQDTXCV-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.66
Rot. Bonds1

About 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid

3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid (PubChem CID 84744417) has the molecular formula C13H13BrO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid
PubChem CID84744417
Molecular FormulaC13H13BrO2S
Molecular Weight313.22 g/mol
Exact Mass311.98
IUPAC Name3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc2sc(C(=O)O)c(Br)c2c1
InChIInChI=1S/C13H13BrO2S/c1-13(2,3)7-4-5-9-8(6-7)10(14)11(17-9)12(15)16/h4-6H,1-3H3,(H,15,16)
InChIKeyIJBNGASXQDTXCV-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic 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

5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid
CID 114359249
1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
CID 43155242
2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid
CID 84742718
3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
CID 168954925
5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 71417901
(E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 84743269
5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid
CID 84750985
3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
2-tert-butylthioxanthen-9-one
CID 15593710
5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid
CID 130959828
3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 118444655
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid (CID 84744417) is 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid is CC(C)(C)c1ccc2sc(C(=O)O)c(Br)c2c1.
What is the InChIKey of 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is IJBNGASXQDTXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S/c1-13(2,3)7-4-5-9-8(6-7)10(14)11(17-9)12(15)16/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid?
3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 313.22 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 84744417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).