3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

C15H7F3O3S — CID 177019844

IUPAC3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C15H7F3O3S/c16-7-1-2-8-11(5-7)22-14(15(20)21)12(8)6-3-9(17)13(19)10(18)4-6/h1-5,19H,(H,20,21)
InChIKeyAQLNEGIBNZNIFE-UHFFFAOYSA-N
MW324.28 g/mol
LogP4.39
Rot. Bonds2

About 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 177019844) has the molecular formula C15H7F3O3S and a molecular weight of 324.28 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID177019844
Molecular FormulaC15H7F3O3S
Molecular Weight324.28 g/mol
Exact Mass324.01
IUPAC Name3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C15H7F3O3S/c16-7-1-2-8-11(5-7)22-14(15(20)21)12(8)6-3-9(17)13(19)10(18)4-6/h1-5,19H,(H,20,21)
InChIKeyAQLNEGIBNZNIFE-UHFFFAOYSA-N
XLogP4.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780834
3-(2,3-dihydro-1-benzofuran-5-yl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780971
6-fluoro-3-(2,4,6-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780951
3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168781023
6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
CID 168781005
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780908
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917
methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate
CID 131331156
6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780888
3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780839

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 177019844) is 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(F)ccc2c1-c1cc(F)c(O)c(F)c1.
What is the InChIKey of 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is AQLNEGIBNZNIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3O3S/c16-7-1-2-8-11(5-7)22-14(15(20)21)12(8)6-3-9(17)13(19)10(18)4-6/h1-5,19H,(H,20,21).
What are the key properties of 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 324.28 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 177019844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).