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

C15H8F3NO2S — CID 168780884

IUPAC3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCc1ncc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C15H8F3NO2S/c1-6-13(18)12(9(17)5-19-6)11-8-3-2-7(16)4-10(8)22-14(11)15(20)21/h2-5H,1H3,(H,20,21)
InChIKeyBCTZEDIOBOPXES-UHFFFAOYSA-N
MW323.30 g/mol
LogP4.39
Rot. Bonds2

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

3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780884) has the molecular formula C15H8F3NO2S and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780884
Molecular FormulaC15H8F3NO2S
Molecular Weight323.30 g/mol
Exact Mass323.02
IUPAC Name3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCc1ncc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C15H8F3NO2S/c1-6-13(18)12(9(17)5-19-6)11-8-3-2-7(16)4-10(8)22-14(11)15(20)21/h2-5H,1H3,(H,20,21)
InChIKeyBCTZEDIOBOPXES-UHFFFAOYSA-N
XLogP4.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780884) is 3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is Cc1ncc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is BCTZEDIOBOPXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2S/c1-6-13(18)12(9(17)5-19-6)11-8-3-2-7(16)4-10(8)22-14(11)15(20)21/h2-5H,1H3,(H,20,21).
What are the key properties of 3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methyl-4-pyridinyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).