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

C17H8F3NO3S — CID 168780908

IUPAC3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(C#N)cc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H8F3NO3S/c1-24-15-7(6-21)4-10(19)13(14(15)20)12-9-3-2-8(18)5-11(9)25-16(12)17(22)23/h2-5H,1H3,(H,22,23)
InChIKeyQXQVPYCEHJRWBJ-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.56
Rot. Bonds3

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

3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780908) has the molecular formula C17H8F3NO3S and a molecular weight of 363.32 g/mol. Its IUPAC name is 3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780908
Molecular FormulaC17H8F3NO3S
Molecular Weight363.32 g/mol
Exact Mass363.02
IUPAC Name3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(C#N)cc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H8F3NO3S/c1-24-15-7(6-21)4-10(19)13(14(15)20)12-9-3-2-8(18)5-11(9)25-16(12)17(22)23/h2-5H,1H3,(H,22,23)
InChIKeyQXQVPYCEHJRWBJ-UHFFFAOYSA-N
XLogP4.56
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780908) is 3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is COc1c(C#N)cc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is QXQVPYCEHJRWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3NO3S/c1-24-15-7(6-21)4-10(19)13(14(15)20)12-9-3-2-8(18)5-11(9)25-16(12)17(22)23/h2-5H,1H3,(H,22,23).
What are the key properties of 3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 363.32 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).