3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

C17H11F3O3S — CID 168780837

IUPAC3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc(C)c(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H11F3O3S/c1-7-5-10(23-2)15(20)13(14(7)19)12-9-4-3-8(18)6-11(9)24-16(12)17(21)22/h3-6H,1-2H3,(H,21,22)
InChIKeyYUNOHLRNEPYAIB-UHFFFAOYSA-N
MW352.33 g/mol
LogP5.00
Rot. Bonds3

About 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780837) has the molecular formula C17H11F3O3S and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780837
Molecular FormulaC17H11F3O3S
Molecular Weight352.33 g/mol
Exact Mass352.04
IUPAC Name3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc(C)c(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H11F3O3S/c1-7-5-10(23-2)15(20)13(14(7)19)12-9-4-3-8(18)6-11(9)24-16(12)17(21)22/h3-6H,1-2H3,(H,21,22)
InChIKeyYUNOHLRNEPYAIB-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780837) is 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is COc1cc(C)c(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is YUNOHLRNEPYAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3S/c1-7-5-10(23-2)15(20)13(14(7)19)12-9-4-3-8(18)6-11(9)24-16(12)17(21)22/h3-6H,1-2H3,(H,21,22).
What are the key properties of 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).