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

C16H8ClF3O3S — CID 168780896

IUPAC3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(F)cc(Cl)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H8ClF3O3S/c1-23-14-9(19)5-8(17)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)
InChIKeyRJCKGGDJEARXPX-UHFFFAOYSA-N
MW372.75 g/mol
LogP5.35
Rot. Bonds3

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

3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780896) has the molecular formula C16H8ClF3O3S and a molecular weight of 372.75 g/mol. Its IUPAC name is 3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780896
Molecular FormulaC16H8ClF3O3S
Molecular Weight372.75 g/mol
Exact Mass371.98
IUPAC Name3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(F)cc(Cl)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H8ClF3O3S/c1-23-14-9(19)5-8(17)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)
InChIKeyRJCKGGDJEARXPX-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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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780896) is 3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is COc1c(F)cc(Cl)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is RJCKGGDJEARXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3O3S/c1-23-14-9(19)5-8(17)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-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(6-chloro-2,4-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-(6-chloro-2,4-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).