5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid

C13H13BrO2S — CID 84750985

IUPAC5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)sc2ccc(Br)cc12
InChIInChI=1S/C13H13BrO2S/c1-7(2)5-10-9-6-8(14)3-4-11(9)17-12(10)13(15)16/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyPMBGUEMAFWWWDW-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.56
Rot. Bonds3

About 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid

5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 84750985) has the molecular formula C13H13BrO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid
PubChem CID84750985
Molecular FormulaC13H13BrO2S
Molecular Weight313.22 g/mol
Exact Mass311.98
IUPAC Name5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)sc2ccc(Br)cc12
InChIInChI=1S/C13H13BrO2S/c1-7(2)5-10-9-6-8(14)3-4-11(9)17-12(10)13(15)16/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyPMBGUEMAFWWWDW-UHFFFAOYSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 71417901
3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896531
6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid
CID 58298033
4-bromo-2-(2-methylpropyl)benzoic acid
CID 24824351
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
2,5-dibromo-3-ethyl-1-benzothiophene
CID 131030787
3-amino-5-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130901132
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735
3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114896524
3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84809916

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid (CID 84750985) is 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid is CC(C)Cc1c(C(=O)O)sc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is PMBGUEMAFWWWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S/c1-7(2)5-10-9-6-8(14)3-4-11(9)17-12(10)13(15)16/h3-4,6-7H,5H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid?
5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 313.22 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 84750985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).