4-[(4-methylphenyl)sulfanyl]thieno[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 312809
• Molecular Formular: C15H12N2OS2
• Molecular Mass: 300.39858
• Monoisotopic Mass: 300.03910501
• SMILES: c12c(c(cnc1)Sc1ccc(cc1)C)cc(s2)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)Sc1cncc2c1cc(s2)C(=O)N
• InChI: InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
• InChIKey: QQGWEXFLMJGCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)sulfanyl]thieno[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 4-[(4-methylphenyl)sulfanyl]thieno[2,3-c]pyridine-2-carboxamide
• Synonyms: A 205804

Database IDs

• CAS Number: 251992-66-2

CALCULATED PROPERTIES

• Acid pKa: 13.812986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3153086
• LogD (pH = 7.4): 3.3168294
• Log P: 3.3168488
• Molar Refractivity: 83.829 cm^3
• Polarizability: 32.85324 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base