3-(morpholin-2-yl)-N-(propan-2-yl)-1-benzothiophene-2-carboxamide hydrochloride

• ChemBase ID: 62212
• Molecular Formular: C16H21ClN2O2S
• Molecular Mass: 340.86814
• Monoisotopic Mass: 340.1012266
• SMILES: c1(c(c2c(s1)cccc2)C1OCCNC1)C(=O)NC(C)C.Cl
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C1CNCCO1)cccc2)C.Cl
• InChI: InChI=1S/C16H20N2O2S.ClH/c1-10(2)18-16(19)15-14(12-9-17-7-8-20-12)11-5-3-4-6-13(11)21-15;/h3-6,10,12,17H,7-9H2,1-2H3,(H,18,19);1H
• InChIKey: IVXZAIWOMSLSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-2-yl)-N-(propan-2-yl)-1-benzothiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: N-isopropyl-3-(morpholin-2-yl)-1-benzothiophene-2-carboxamide hydrochloride
• Synonyms: 3-Morpholin-2-yl-benzo[b]thiophene-2-carboxylic acid isopropylamide hydrochloride

Database IDs

• MDL Number: MFCD21605843
• PubChem SID: 162027951
• PubChem CID: 71298588

CALCULATED PROPERTIES

• Acid pKa: 14.313027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12122114
• LogD (pH = 7.4): 1.7936271
• Log P: 2.229025
• Molar Refractivity: 84.3174 cm^3
• Polarizability: 33.719093 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false