7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid

C11H8BrClO3S — CID 91756165

IUPAC7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid
SMILESCCOc1ccc(Br)c2sc(C(=O)O)c(Cl)c12
InChIInChI=1S/C11H8BrClO3S/c1-2-16-6-4-3-5(12)9-7(6)8(13)10(17-9)11(14)15/h3-4H,2H2,1H3,(H,14,15)
InChIKeyAGCCXNFKKKXKHC-UHFFFAOYSA-N
MW335.61 g/mol
LogP4.41
Rot. Bonds3

About 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid

7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 91756165) has the molecular formula C11H8BrClO3S and a molecular weight of 335.61 g/mol. Its IUPAC name is 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid
PubChem CID91756165
Molecular FormulaC11H8BrClO3S
Molecular Weight335.61 g/mol
Exact Mass333.91
IUPAC Name7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid
SMILESCCOc1ccc(Br)c2sc(C(=O)O)c(Cl)c12
InChIInChI=1S/C11H8BrClO3S/c1-2-16-6-4-3-5(12)9-7(6)8(13)10(17-9)11(14)15/h3-4H,2H2,1H3,(H,14,15)
InChIKeyAGCCXNFKKKXKHC-UHFFFAOYSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid
CID 91756107
ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate
CID 150691192
1-bromo-2-chloro-4-ethoxy-3-methylbenzene
CID 146035250
6-bromo-2-chloro-3-ethoxyaniline
CID 118418845
3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 82177287
4-bromo-7-ethoxy-3-methyl-1,3-benzothiazol-2-one
CID 15141999
2-bromo-4-chloro-7-ethoxy-1-benzothiophene
CID 131080410
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
CID 84750761
2-ethoxy-5-(hydroxyiminomethyl)benzoic acid
CID 4769996
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
4-chloro-3-ethoxy-1-benzothiophen-7-ol
CID 131060322
methyl 6-bromo-3-ethoxy-2-methylbenzoate
CID 86723776

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid (CID 91756165) is 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid is CCOc1ccc(Br)c2sc(C(=O)O)c(Cl)c12.
What is the InChIKey of 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is AGCCXNFKKKXKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO3S/c1-2-16-6-4-3-5(12)9-7(6)8(13)10(17-9)11(14)15/h3-4H,2H2,1H3,(H,14,15).
What are the key properties of 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid?
7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 335.61 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 91756165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).