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

• ChemBase ID: 62346
• Molecular Formular: C18H25ClN2OS
• Molecular Mass: 352.9219
• Monoisotopic Mass: 352.13761211
• SMILES: c1(c(c2c(s1)cccc2)CC1NCCCCC1)C(=O)N(C)C.Cl
• Canonical SMILES: O=C(c1sc2c(c1CC1CCCCCN1)cccc2)N(C)C.Cl
• InChI: InChI=1S/C18H24N2OS.ClH/c1-20(2)18(21)17-15(12-13-8-4-3-7-11-19-13)14-9-5-6-10-16(14)22-17;/h5-6,9-10,13,19H,3-4,7-8,11-12H2,1-2H3;1H
• InChIKey: VLCLAQCKENZTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-2-ylmethyl)-N,N-dimethyl-1-benzothiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: 3-(azepan-2-ylmethyl)-N,N-dimethyl-1-benzothiophene-2-carboxamide hydrochloride
• Synonyms: 3-Azepan-2-ylmethyl-benzo[b]thiophene-2-carboxylic acid dimethylamide hydrochloride

Database IDs

• MDL Number: MFCD21605934
• PubChem SID: 162028085
• PubChem CID: 71298682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26511472
• LogD (pH = 7.4): 1.0053154
• Log P: 3.4814143
• Molar Refractivity: 92.4702 cm^3
• Polarizability: 36.64515 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false