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

C9H5FO2S — CID 105449679

IUPAC3-fluoro-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2scc(F)c2c1
InChIInChI=1S/C9H5FO2S/c10-7-4-13-8-2-1-5(9(11)12)3-6(7)8/h1-4H,(H,11,12)
InChIKeyJMDQKEKQRPNLAH-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.74
Rot. Bonds1

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

3-fluoro-1-benzothiophene-5-carboxylic acid (PubChem CID 105449679) has the molecular formula C9H5FO2S and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-fluoro-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-benzothiophene-5-carboxylic acid
PubChem CID105449679
Molecular FormulaC9H5FO2S
Molecular Weight196.20 g/mol
Exact Mass196.00
IUPAC Name3-fluoro-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2scc(F)c2c1
InChIInChI=1S/C9H5FO2S/c10-7-4-13-8-2-1-5(9(11)12)3-6(7)8/h1-4H,(H,11,12)
InChIKeyJMDQKEKQRPNLAH-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-1-benzothiophene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid
CID 131000489
3-cyclopropyl-1-benzothiophene-5-carboxylic acid
CID 84683832
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid
CID 117174851
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
CID 62698098
3-bromo-1,2-benzothiazole-5-carboxylic acid
CID 83844244
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
3-methyl-1,2-benzothiazole-5-carboxylic acid
CID 15054423
4-chloro-3-fluorobenzoic acid
CID 2736536
3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid
CID 107957646
3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid
CID 143762582
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
CID 58150677

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 3-fluoro-1-benzothiophene-5-carboxylic acid (CID 105449679) is 3-fluoro-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 3-fluoro-1-benzothiophene-5-carboxylic acid is O=C(O)c1ccc2scc(F)c2c1.
What is the InChIKey of 3-fluoro-1-benzothiophene-5-carboxylic acid?
The InChIKey is JMDQKEKQRPNLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO2S/c10-7-4-13-8-2-1-5(9(11)12)3-6(7)8/h1-4H,(H,11,12).
What are the key properties of 3-fluoro-1-benzothiophene-5-carboxylic acid?
3-fluoro-1-benzothiophene-5-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 105449679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).