3-(azepan-2-ylmethyl)-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide hydrochloride

• ChemBase ID: 62351
• Molecular Formular: C18H25ClN2O2S
• Molecular Mass: 368.9213
• Monoisotopic Mass: 368.13252673
• SMILES: c1(c(c2c(s1)cccc2)CC1NCCCCC1)C(=O)NCCO.Cl
• Canonical SMILES: OCCNC(=O)c1sc2c(c1CC1CCCCCN1)cccc2.Cl
• InChI: InChI=1S/C18H24N2O2S.ClH/c21-11-10-20-18(22)17-15(12-13-6-2-1-5-9-19-13)14-7-3-4-8-16(14)23-17;/h3-4,7-8,13,19,21H,1-2,5-6,9-12H2,(H,20,22);1H
• InChIKey: IXFHAIOZPSGBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-2-ylmethyl)-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: 3-(azepan-2-ylmethyl)-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide hydrochloride
• Synonyms: 3-Azepan-2-ylmethyl-benzo[b]thiophene-2-carboxylic acid (2-hydroxy-ethyl)-amide hydrochloride

Database IDs

• MDL Number: MFCD21605936
• PubChem SID: 162028090
• PubChem CID: 71298683

CALCULATED PROPERTIES

• Acid pKa: 14.836897
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6487063
• LogD (pH = 7.4): 0.090919346
• Log P: 2.5676363
• Molar Refractivity: 93.8658 cm^3
• Polarizability: 37.250355 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false