2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide

• ChemBase ID: 10923
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: c1(c(sc2c1CCN(C2)C)N)C(=O)N
• Canonical SMILES: CN1CCc2c(C1)sc(c2C(=O)N)N
• InChI: InChI=1S/C9H13N3OS/c1-12-3-2-5-6(4-12)14-9(11)7(5)8(10)13/h2-4,11H2,1H3,(H2,10,13)
• InChIKey: RKGNQBHEDRIANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-6-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxamide
• Synonyms: 2-Amino-6-methyl-4,5,6,7-tetrahydro-thieno[2,3-c]-pyridine-3-carboxylic acid amide; 2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

Database IDs

• CAS Number: 24248-69-9
• MDL Number: MFCD00687506
• PubChem SID: 160974230
• PubChem CID: 611038

CALCULATED PROPERTIES

• Acid pKa: 15.070365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.49911
• LogD (pH = 7.4): 0.21284834
• Log P: 0.70512277
• Molar Refractivity: 57.7389 cm^3
• Polarizability: 21.080185 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false