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

• ChemBase ID: 26562
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1c(C)cccc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)Nc1ccccc1C)N
• InChI: InChI=1S/C17H20N2OS/c1-10-7-8-12-14(9-10)21-16(18)15(12)17(20)19-13-6-4-3-5-11(13)2/h3-6,10H,7-9,18H2,1-2H3,(H,19,20)
• InChIKey: CTHCBCDUOPNUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176997
• PubChem SID: 160989869
• PubChem CID: 2860696

CALCULATED PROPERTIES

• Acid pKa: 11.953936
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.2177753
• LogD (pH = 7.4): 5.2177653
• Log P: 5.217777
• Molar Refractivity: 89.5677 cm^3
• Polarizability: 32.813774 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false