4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid

C22H16FN3O4S — CID 155174183

IUPAC4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid
SMILESCN(c1ccc(Oc2ccccc2)cc1F)c1ccnc2sc(C(=O)O)c(NC=O)c12
InChIInChI=1S/C22H16FN3O4S/c1-26(16-8-7-14(11-15(16)23)30-13-5-3-2-4-6-13)17-9-10-24-21-18(17)19(25-12-27)20(31-21)22(28)29/h2-12H,1H3,(H,25,27)(H,28,29)
InChIKeyOPIVBLKGYRJAOF-UHFFFAOYSA-N
MW437.45 g/mol
LogP5.26
Rot. Bonds7

About 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid

4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 155174183) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID155174183
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Name4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid
SMILESCN(c1ccc(Oc2ccccc2)cc1F)c1ccnc2sc(C(=O)O)c(NC=O)c12
InChIInChI=1S/C22H16FN3O4S/c1-26(16-8-7-14(11-15(16)23)30-13-5-3-2-4-6-13)17-9-10-24-21-18(17)19(25-12-27)20(31-21)22(28)29/h2-12H,1H3,(H,25,27)(H,28,29)
InChIKeyOPIVBLKGYRJAOF-UHFFFAOYSA-N
XLogP5.26
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-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 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid (CID 155174183) is 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid is CN(c1ccc(Oc2ccccc2)cc1F)c1ccnc2sc(C(=O)O)c(NC=O)c12.
What is the InChIKey of 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is OPIVBLKGYRJAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c1-26(16-8-7-14(11-15(16)23)30-13-5-3-2-4-6-13)17-9-10-24-21-18(17)19(25-12-27)20(31-21)22(28)29/h2-12H,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid?
4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-N-methyl-4-phenoxyanilino)-3-formamidothieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 155174183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).