2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid

C16H9FN2O2S — CID 135382595

IUPAC2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid
SMILESC#Cc1ccc(Nc2sc3ncccc3c2C(=O)O)c(F)c1
InChIInChI=1S/C16H9FN2O2S/c1-2-9-5-6-12(11(17)8-9)19-15-13(16(20)21)10-4-3-7-18-14(10)22-15/h1,3-8,19H,(H,20,21)
InChIKeyZPTKYZROKIFPFY-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.86
Rot. Bonds3

About 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid

2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid (PubChem CID 135382595) has the molecular formula C16H9FN2O2S and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid
PubChem CID135382595
Molecular FormulaC16H9FN2O2S
Molecular Weight312.33 g/mol
Exact Mass312.04
IUPAC Name2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid
SMILESC#Cc1ccc(Nc2sc3ncccc3c2C(=O)O)c(F)c1
InChIInChI=1S/C16H9FN2O2S/c1-2-9-5-6-12(11(17)8-9)19-15-13(16(20)21)10-4-3-7-18-14(10)22-15/h1,3-8,19H,(H,20,21)
InChIKeyZPTKYZROKIFPFY-UHFFFAOYSA-N
XLogP3.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid (CID 135382595) is 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid is C#Cc1ccc(Nc2sc3ncccc3c2C(=O)O)c(F)c1.
What is the InChIKey of 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is ZPTKYZROKIFPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O2S/c1-2-9-5-6-12(11(17)8-9)19-15-13(16(20)21)10-4-3-7-18-14(10)22-15/h1,3-8,19H,(H,20,21).
What are the key properties of 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid?
2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-fluoroanilino)thieno[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 135382595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).