3-[4-(aminomethyl)cyclohexyl]-N-methylthieno[2,3-b]pyridine-2-carboxamide hydrochloride

• ChemBase ID: 62343
• Molecular Formular: C16H22ClN3OS
• Molecular Mass: 339.88338
• Monoisotopic Mass: 339.11721102
• SMILES: c1(sc2c(c1C1CCC(CC1)CN)cccn2)C(=O)NC.Cl
• Canonical SMILES: NCC1CCC(CC1)c1c(sc2c1cccn2)C(=O)NC.Cl
• InChI: InChI=1S/C16H21N3OS.ClH/c1-18-15(20)14-13(11-6-4-10(9-17)5-7-11)12-3-2-8-19-16(12)21-14;/h2-3,8,10-11H,4-7,9,17H2,1H3,(H,18,20);1H
• InChIKey: YWHJHZDNLLHQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605932
• PubChem SID: 162028082
• PubChem CID: 71298680

CALCULATED PROPERTIES

• Acid pKa: 14.736876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8821067
• LogD (pH = 7.4): -0.4711497
• Log P: 2.1422176
• Molar Refractivity: 85.2024 cm^3
• Polarizability: 33.23037 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false