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

• ChemBase ID: 38256
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: c1(c(c2c(s1)cccc2)C1OCCNC1)C(=O)NCCOC.Cl
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C1CNCCO1)cccc2.Cl
• InChI: InChI=1S/C16H20N2O3S.ClH/c1-20-8-7-18-16(19)15-14(12-10-17-6-9-21-12)11-4-2-3-5-13(11)22-15;/h2-5,12,17H,6-10H2,1H3,(H,18,19);1H
• InChIKey: IJOJKKQBXDVVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-(morpholin-2-yl)-1-benzothiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-methoxyethyl)-3-(morpholin-2-yl)-1-benzothiophene-2-carboxamide hydrochloride
• Synonyms: 3-Morpholin-2-yl-benzo[b]thiophene-2-carboxylic acid (2-methoxy-ethyl)-amide hydrochloride

Database IDs

• MDL Number: MFCD12028524
• PubChem SID: 161001563
• PubChem CID: 46737131

CALCULATED PROPERTIES

• Acid pKa: 14.167176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69918054
• LogD (pH = 7.4): 0.97323895
• Log P: 1.4086664
• Molar Refractivity: 86.1935 cm^3
• Polarizability: 34.41481 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false