2-amino-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26579
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C16H18N2O2S/c1-20-12-8-4-3-7-11(12)18-16(19)14-10-6-2-5-9-13(10)21-15(14)17/h3-4,7-8H,2,5-6,9,17H2,1H3,(H,18,19)
• InChIKey: XVJOOLGYUOHHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD01176773
• PubChem SID: 160989886
• PubChem CID: 2063825

CALCULATED PROPERTIES

• Acid pKa: 10.9993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2596607
• LogD (pH = 7.4): 4.259561
• Log P: 4.259665
• Molar Refractivity: 86.4411 cm^3
• Polarizability: 31.739063 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false