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

• ChemBase ID: 116129
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: c1(c(sc2c1CCN(C2)CC)N)C(=O)NC
• Canonical SMILES: CCN1CCc2c(C1)sc(c2C(=O)NC)N
• InChI: InChI=1S/C11H17N3OS/c1-3-14-5-4-7-8(6-14)16-10(12)9(7)11(15)13-2/h3-6,12H2,1-2H3,(H,13,15)
• InChIKey: MIQJEZDRJXAHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-ethyl-N-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-6-ethyl-N-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxamide
• Synonyms: 2-amino-6-ethyl-N-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD11651564
• PubChem SID: 162101484
• PubChem CID: 43245461

CALCULATED PROPERTIES

• Acid pKa: 15.424361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1377261
• LogD (pH = 7.4): 0.6207768
• Log P: 1.2856067
• Molar Refractivity: 67.3842 cm^3
• Polarizability: 24.74383 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.331

Product Information

• Purity: 95+%