3-[(1r,4r)-4-(aminomethyl)cyclohexyl]thieno[2,3-b]pyridine-2-carboxamide hydrochloride

• ChemBase ID: 62200
• Molecular Formular: C15H20ClN3OS
• Molecular Mass: 325.8568
• Monoisotopic Mass: 325.10156096
• SMILES: c1(sc2c(c1[C@@H]1CC[C@H](CC1)CN)cccn2)C(=O)N.Cl
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)c1c(sc2c1cccn2)C(=O)N.Cl
• InChI: InChI=1S/C15H19N3OS.ClH/c16-8-9-3-5-10(6-4-9)12-11-2-1-7-18-15(11)20-13(12)14(17)19;/h1-2,7,9-10H,3-6,8,16H2,(H2,17,19);1H/t9-,10-
• InChIKey: YYJSGGFJFKFLMW-AWLKUTLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1r,4r)-4-(aminomethyl)cyclohexyl]thieno[2,3-b]pyridine-2-carboxamide hydrochloride
• IUPAC Traditional name: 3-[(1r,4r)-4-(aminomethyl)cyclohexyl]thieno[2,3-b]pyridine-2-carboxamide hydrochloride
• Synonyms: 3-(4-Aminomethyl-cyclohexyl)-thieno[2,3-b]pyridine-2-carboxylic acid amide hydrochloride

Database IDs

• MDL Number: MFCD21605833
• PubChem SID: 162027939
• PubChem CID: 71298584

CALCULATED PROPERTIES

• Acid pKa: 14.375639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1057819
• LogD (pH = 7.4): -0.6947853
• Log P: 1.9185417
• Molar Refractivity: 80.3057 cm^3
• Polarizability: 31.389702 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false