2-amino-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26538
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1ccccc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)Nc1ccccc1)N
• InChI: InChI=1S/C16H18N2OS/c1-10-7-8-12-13(9-10)20-15(17)14(12)16(19)18-11-5-3-2-4-6-11/h2-6,10H,7-9,17H2,1H3,(H,18,19)
• InChIKey: UQWNQSQLJJGULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176992
• PubChem SID: 160989845
• PubChem CID: 2860030

CALCULATED PROPERTIES

• Acid pKa: 11.843533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.704354
• LogD (pH = 7.4): 4.7043405
• Log P: 4.7043552
• Molar Refractivity: 84.5265 cm^3
• Polarizability: 31.04941 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