3-amino-6-ethyl-5-methylthieno[2,3-b]pyridine-2-carboxamide

• ChemBase ID: 76602
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: s1c2c(cc(c(n2)CC)C)c(c1C(=O)N)N
• Canonical SMILES: CCc1nc2sc(c(c2cc1C)N)C(=O)N
• InChI: InChI=1S/C11H13N3OS/c1-3-7-5(2)4-6-8(12)9(10(13)15)16-11(6)14-7/h4H,3,12H2,1-2H3,(H2,13,15)
• InChIKey: OMCVFWKKORHZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-ethyl-5-methylthieno[2,3-b]pyridine-2-carboxamide
• IUPAC Traditional name: 3-amino-6-ethyl-5-methylthieno[2,3-b]pyridine-2-carboxamide
• Synonyms: 3-Amino-6-ethyl-5-methylthieno[2,3-b]pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD03990524
• PubChem SID: 162041506
• PubChem CID: 1415459

CALCULATED PROPERTIES

• Acid pKa: 15.244956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1485274
• LogD (pH = 7.4): 2.1485412
• Log P: 2.1485415
• Molar Refractivity: 65.0163 cm^3
• Polarizability: 24.287281 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant