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

• ChemBase ID: 26561
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)Nc1ccccc1C
• InChI: InChI=1S/C16H18N2OS/c1-10-6-2-4-8-12(10)18-16(19)14-11-7-3-5-9-13(11)20-15(14)17/h2,4,6,8H,3,5,7,9,17H2,1H3,(H,18,19)
• InChIKey: VNJKMIQMXNBGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176770
• PubChem SID: 160989868
• PubChem CID: 722822

CALCULATED PROPERTIES

• Acid pKa: 11.955408
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.930756
• LogD (pH = 7.4): 4.930746
• Log P: 4.9307575
• Molar Refractivity: 85.0191 cm^3
• Polarizability: 30.973173 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false