3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid

C11H9FO2S — CID 84689054

IUPAC3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid
SMILESCC(F)c1csc2cccc(C(=O)O)c12
InChIInChI=1S/C11H9FO2S/c1-6(12)8-5-15-9-4-2-3-7(10(8)9)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyPQHPWRZGNWYQSC-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.63
Rot. Bonds2

About 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid

3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid (PubChem CID 84689054) has the molecular formula C11H9FO2S and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid
PubChem CID84689054
Molecular FormulaC11H9FO2S
Molecular Weight224.26 g/mol
Exact Mass224.03
IUPAC Name3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid
SMILESCC(F)c1csc2cccc(C(=O)O)c12
InChIInChI=1S/C11H9FO2S/c1-6(12)8-5-15-9-4-2-3-7(10(8)9)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyPQHPWRZGNWYQSC-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
CID 117171039
3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid
CID 84686515
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171010
4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779594
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171028
1-[4-(trifluoromethyl)-1-benzothiophen-3-yl]ethanol
CID 117119220
2-(4-chloro-1-benzothiophen-3-yl)propan-1-ol
CID 117119273
3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid
CID 131146433
1-(4-methyl-1-benzothiophen-3-yl)ethanamine
CID 117119248
2-amino-1-[2-(1-fluoroethyl)phenyl]propan-1-one
CID 84666194
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid (CID 84689054) is 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid is CC(F)c1csc2cccc(C(=O)O)c12.
What is the InChIKey of 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid?
The InChIKey is PQHPWRZGNWYQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO2S/c1-6(12)8-5-15-9-4-2-3-7(10(8)9)11(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid?
3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 84689054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).