3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 76664
• Molecular Formular: C20H14N2O2S
• Molecular Mass: 346.40236
• Monoisotopic Mass: 346.0775987
• SMILES: s1c2c(c(cc(n2)c2ccccc2)c2ccccc2)c(c1C(=O)O)N
• Canonical SMILES: OC(=O)c1sc2c(c1N)c(cc(n2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H14N2O2S/c21-17-16-14(12-7-3-1-4-8-12)11-15(13-9-5-2-6-10-13)22-19(16)25-18(17)20(23)24/h1-11H,21H2,(H,23,24)
• InChIKey: ISVCAHMLQMOYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 3-Amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00746954
• PubChem SID: 162041568
• PubChem CID: 683021

CALCULATED PROPERTIES

• Acid pKa: 4.091995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8690562
• LogD (pH = 7.4): 2.1864932
• Log P: 5.2904577
• Molar Refractivity: 98.8349 cm^3
• Polarizability: 40.365097 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant