3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

C16H11F3N2O2S — CID 4778623

IUPAC3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)O)sc3n2)cc1
InChIInChI=1S/C16H11F3N2O2S/c1-7-2-4-8(5-3-7)10-6-9(16(17,18)19)11-12(20)13(15(22)23)24-14(11)21-10/h2-6H,20H2,1H3,(H,22,23)
InChIKeyJWHQDEYJPUMCMT-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.57
Rot. Bonds2

About 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 4778623) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID4778623
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)O)sc3n2)cc1
InChIInChI=1S/C16H11F3N2O2S/c1-7-2-4-8(5-3-7)10-6-9(16(17,18)19)11-12(20)13(15(22)23)24-14(11)21-10/h2-6H,20H2,1H3,(H,22,23)
InChIKeyJWHQDEYJPUMCMT-UHFFFAOYSA-N
XLogP4.57
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid (CID 4778623) is 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid is Cc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)O)sc3n2)cc1.
What is the InChIKey of 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is JWHQDEYJPUMCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c1-7-2-4-8(5-3-7)10-6-9(16(17,18)19)11-12(20)13(15(22)23)24-14(11)21-10/h2-6H,20H2,1H3,(H,22,23).
What are the key properties of 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 352.34 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 4778623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).