3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

C15H9F3N2O2S — CID 10071566

IUPAC3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(C(F)(F)F)ccc2c1Nc1ccncc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)8-1-2-10-11(7-8)23-13(14(21)22)12(10)20-9-3-5-19-6-4-9/h1-7H,(H,19,20)(H,21,22)
InChIKeyFUGLXURADSSFEG-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.76
Rot. Bonds3

About 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 10071566) has the molecular formula C15H9F3N2O2S and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID10071566
Molecular FormulaC15H9F3N2O2S
Molecular Weight338.31 g/mol
Exact Mass338.03
IUPAC Name3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(C(F)(F)F)ccc2c1Nc1ccncc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)8-1-2-10-11(7-8)23-13(14(21)22)12(10)20-9-3-5-19-6-4-9/h1-7H,(H,19,20)(H,21,22)
InChIKeyFUGLXURADSSFEG-UHFFFAOYSA-N
XLogP4.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (CID 10071566) is 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(C(F)(F)F)ccc2c1Nc1ccncc1.
What is the InChIKey of 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is FUGLXURADSSFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2S/c16-15(17,18)8-1-2-10-11(7-8)23-13(14(21)22)12(10)20-9-3-5-19-6-4-9/h1-7H,(H,19,20)(H,21,22).
What are the key properties of 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylamino)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 10071566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).