3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

C16H8ClF3O3S — CID 168781023

IUPAC3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(Cl)cc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H8ClF3O3S/c1-23-14-8(17)5-9(19)12(13(14)20)11-7-3-2-6(18)4-10(7)24-15(11)16(21)22/h2-5H,1H3,(H,21,22)
InChIKeyQQFOBNXMFDTSGO-UHFFFAOYSA-N
MW372.75 g/mol
LogP5.35
Rot. Bonds3

About 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168781023) has the molecular formula C16H8ClF3O3S and a molecular weight of 372.75 g/mol. Its IUPAC name is 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168781023
Molecular FormulaC16H8ClF3O3S
Molecular Weight372.75 g/mol
Exact Mass371.98
IUPAC Name3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(Cl)cc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H8ClF3O3S/c1-23-14-8(17)5-9(19)12(13(14)20)11-7-3-2-6(18)4-10(7)24-15(11)16(21)22/h2-5H,1H3,(H,21,22)
InChIKeyQQFOBNXMFDTSGO-UHFFFAOYSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.75
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-3-(2,4,6-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780951
3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780908
3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917
6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780834
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780839
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780864
2-chloro-6-fluoro-3-methoxy-1-benzothiophene
CID 130839104
6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780888
6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
CID 168781005

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168781023) is 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is COc1c(Cl)cc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is QQFOBNXMFDTSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3O3S/c1-23-14-8(17)5-9(19)12(13(14)20)11-7-3-2-6(18)4-10(7)24-15(11)16(21)22/h2-5H,1H3,(H,21,22).
What are the key properties of 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 372.75 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168781023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).