3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid

C12H9BrO4S — CID 90457738

IUPAC3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid
SMILESCc1cc2sc(C(=O)O)c(Br)c2c(C)c1C(=O)O
InChIInChI=1S/C12H9BrO4S/c1-4-3-6-8(5(2)7(4)11(14)15)9(13)10(18-6)12(16)17/h3H,1-2H3,(H,14,15)(H,16,17)
InChIKeyMFBUYIQHZHVBEK-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.68
Rot. Bonds2

About 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid

3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid (PubChem CID 90457738) has the molecular formula C12H9BrO4S and a molecular weight of 329.17 g/mol. Its IUPAC name is 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid
PubChem CID90457738
Molecular FormulaC12H9BrO4S
Molecular Weight329.17 g/mol
Exact Mass327.94
IUPAC Name3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid
SMILESCc1cc2sc(C(=O)O)c(Br)c2c(C)c1C(=O)O
InChIInChI=1S/C12H9BrO4S/c1-4-3-6-8(5(2)7(4)11(14)15)9(13)10(18-6)12(16)17/h3H,1-2H3,(H,14,15)(H,16,17)
InChIKeyMFBUYIQHZHVBEK-UHFFFAOYSA-N
XLogP3.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid?
The IUPAC name of 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid (CID 90457738) is 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid.
What is the SMILES notation for 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid?
The canonical SMILES for 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid is Cc1cc2sc(C(=O)O)c(Br)c2c(C)c1C(=O)O.
What is the InChIKey of 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid?
The InChIKey is MFBUYIQHZHVBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4S/c1-4-3-6-8(5(2)7(4)11(14)15)9(13)10(18-6)12(16)17/h3H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid?
3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid has a molecular weight of 329.17 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid is sourced from PubChem (CID 90457738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).