2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid

C9H4BrFO2S — CID 130883187

IUPAC2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1cc(F)c2sc(Br)cc2c1
InChIInChI=1S/C9H4BrFO2S/c10-7-3-4-1-5(9(12)13)2-6(11)8(4)14-7/h1-3H,(H,12,13)
InChIKeyYPXUPCKDPYYHAS-UHFFFAOYSA-N
MW275.10 g/mol
LogP3.50
Rot. Bonds1

About 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid

2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid (PubChem CID 130883187) has the molecular formula C9H4BrFO2S and a molecular weight of 275.10 g/mol. Its IUPAC name is 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid
PubChem CID130883187
Molecular FormulaC9H4BrFO2S
Molecular Weight275.10 g/mol
Exact Mass273.91
IUPAC Name2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1cc(F)c2sc(Br)cc2c1
InChIInChI=1S/C9H4BrFO2S/c10-7-3-4-1-5(9(12)13)2-6(11)8(4)14-7/h1-3H,(H,12,13)
InChIKeyYPXUPCKDPYYHAS-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

2-bromo-7-iodo-1-benzothiophene-5-carboxylic acid
CID 130792421
2-bromothieno[2,3-b]pyridine-5-carboxylic acid
CID 82665417
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid
CID 130821499
4-amino-3-bromo-5-fluorobenzoic acid;hydrochloride
CID 70622894
2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid
CID 130816481
7-fluoro-1H-indole-5-carboxylic acid
CID 11564558
3,5-difluoro-4-formylbenzoic acid
CID 45073629
2,5,7-trifluoro-1-benzothiophene
CID 130786065
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
3-fluoro-4,5-diiodobenzoic acid
CID 130839523

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid (CID 130883187) is 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid is O=C(O)c1cc(F)c2sc(Br)cc2c1.
What is the InChIKey of 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid?
The InChIKey is YPXUPCKDPYYHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFO2S/c10-7-3-4-1-5(9(12)13)2-6(11)8(4)14-7/h1-3H,(H,12,13).
What are the key properties of 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid?
2-bromo-7-fluoro-1-benzothiophene-5-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 2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 130883187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).