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

• ChemBase ID: 62201
• Molecular Formular: C16H21ClN2OS
• Molecular Mass: 324.86874
• Monoisotopic Mass: 324.10631198
• SMILES: c1(sc2c(c1C1CNCC1)cccc2)C(=O)NC(C)C.Cl
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C1CNCC1)cccc2)C.Cl
• InChI: InChI=1S/C16H20N2OS.ClH/c1-10(2)18-16(19)15-14(11-7-8-17-9-11)12-5-3-4-6-13(12)20-15;/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19);1H
• InChIKey: VFRXVBHNIZXFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605834
• PubChem SID: 162027940
• PubChem CID: 71298585

CALCULATED PROPERTIES

• Acid pKa: 14.999321
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.666236
• LogD (pH = 7.4): -0.28290728
• Log P: 2.5678594
• Molar Refractivity: 83.0677 cm^3
• Polarizability: 32.95567 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false