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

• ChemBase ID: 26559
• Molecular Formular: C21H28N2OS
• Molecular Mass: 356.52482
• Monoisotopic Mass: 356.19223453
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)Nc1cc(ccc1)C
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)Nc1cccc(c1)C)N)(C)C
• InChI: InChI=1S/C21H28N2OS/c1-5-21(3,4)14-9-10-16-17(12-14)25-19(22)18(16)20(24)23-15-8-6-7-13(2)11-15/h6-8,11,14H,5,9-10,12,22H2,1-4H3,(H,23,24)
• InChIKey: MRNDKZUKHRLEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-methylbutan-2-yl)-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-6-(2-methylbutan-2-yl)-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-6-tert-pentyl-N-m-tolyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422608
• PubChem SID: 160989866
• PubChem CID: 17371645

CALCULATED PROPERTIES

• Acid pKa: 12.11316
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.693979
• LogD (pH = 7.4): 6.693972
• Log P: 6.69398
• Molar Refractivity: 107.7934 cm^3
• Polarizability: 40.18102 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false