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

• ChemBase ID: 26555
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C16H18N2OS/c1-10-5-4-6-11(9-10)18-16(19)14-12-7-2-3-8-13(12)20-15(14)17/h4-6,9H,2-3,7-8,17H2,1H3,(H,18,19)
• InChIKey: REZVJXLAYIAXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176769
• PubChem SID: 160989862
• PubChem CID: 1355957

CALCULATED PROPERTIES

• Acid pKa: 12.115015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.930756
• LogD (pH = 7.4): 4.9307494
• Log P: 4.9307575
• Molar Refractivity: 85.0191 cm^3
• Polarizability: 30.972628 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