3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid

C12H9BrO3S — CID 68667474

IUPAC3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1cc(-c2ccsc2C(=O)O)ccc1Br
InChIInChI=1S/C12H9BrO3S/c1-16-10-6-7(2-3-9(10)13)8-4-5-17-11(8)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyOTINHOZJWWCJCK-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.88
Rot. Bonds3

About 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid

3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 68667474) has the molecular formula C12H9BrO3S and a molecular weight of 313.17 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid
PubChem CID68667474
Molecular FormulaC12H9BrO3S
Molecular Weight313.17 g/mol
Exact Mass311.95
IUPAC Name3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1cc(-c2ccsc2C(=O)O)ccc1Br
InChIInChI=1S/C12H9BrO3S/c1-16-10-6-7(2-3-9(10)13)8-4-5-17-11(8)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyOTINHOZJWWCJCK-UHFFFAOYSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid (CID 68667474) is 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid is COc1cc(-c2ccsc2C(=O)O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is OTINHOZJWWCJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3S/c1-16-10-6-7(2-3-9(10)13)8-4-5-17-11(8)12(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid?
3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 313.17 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 68667474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).