3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid

C9H4BrFO2S — CID 130969510

IUPAC3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1cc2scc(Br)c2cc1F
InChIInChI=1S/C9H4BrFO2S/c10-6-3-14-8-2-5(9(12)13)7(11)1-4(6)8/h1-3H,(H,12,13)
InChIKeyQPDYUNZOIXDLRX-UHFFFAOYSA-N
MW275.10 g/mol
LogP3.50
Rot. Bonds1

About 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid

3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid (PubChem CID 130969510) has the molecular formula C9H4BrFO2S and a molecular weight of 275.10 g/mol. Its IUPAC name is 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid
PubChem CID130969510
Molecular FormulaC9H4BrFO2S
Molecular Weight275.10 g/mol
Exact Mass273.91
IUPAC Name3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1cc2scc(Br)c2cc1F
InChIInChI=1S/C9H4BrFO2S/c10-6-3-14-8-2-5(9(12)13)7(11)1-4(6)8/h1-3H,(H,12,13)
InChIKeyQPDYUNZOIXDLRX-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
5-bromo-4-ethyl-2-fluorobenzoic acid
CID 58909932
6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid
CID 139666137
5-bromo-3-fluoro-1-benzothiophen-6-ol
CID 130961255
5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid
CID 67631930
2-(4-bromothiophen-2-yl)-6,7-difluoroquinoline-4-carboxylic acid
CID 107354657
4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid
CID 131053844
3-fluoro-1-benzothiophene-5-carboxylic acid
CID 105449679
2-bromo-4-fluoro-5-hydroxybenzoic acid
CID 66545185
5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
5-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylic acid
CID 114553149

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid (CID 130969510) is 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid is O=C(O)c1cc2scc(Br)c2cc1F.
What is the InChIKey of 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid?
The InChIKey is QPDYUNZOIXDLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFO2S/c10-6-3-14-8-2-5(9(12)13)7(11)1-4(6)8/h1-3H,(H,12,13).
What are the key properties of 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid?
3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid has a molecular weight of 275.10 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 130969510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).