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

• ChemBase ID: 31603
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: c1(c(sc2c1CCN(C2)CC)N)C(=O)N
• Canonical SMILES: CCN1CCc2c(C1)sc(c2C(=O)N)N
• InChI: InChI=1S/C10H15N3OS/c1-2-13-4-3-6-7(5-13)15-10(12)8(6)9(11)14/h2-5,12H2,1H3,(H2,11,14)
• InChIKey: MENCBRBFRQNLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01827706
• PubChem SID: 160994910
• PubChem CID: 614439

CALCULATED PROPERTIES

• Acid pKa: 15.0702915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.367193
• LogD (pH = 7.4): 0.39212686
• Log P: 1.0619308
• Molar Refractivity: 62.4875 cm^3
• Polarizability: 22.91097 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false