2-amino-6-tert-butyl-N-(propan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26719
• Molecular Formular: C16H26N2OS
• Molecular Mass: 294.45544
• Monoisotopic Mass: 294.17658446
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C)C
• InChI: InChI=1S/C16H26N2OS/c1-9(2)18-15(19)13-11-7-6-10(16(3,4)5)8-12(11)20-14(13)17/h9-10H,6-8,17H2,1-5H3,(H,18,19)
• InChIKey: BKXIKQLSJPQYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-tert-butyl-N-(propan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-6-tert-butyl-N-isopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-6-tert-butyl-N-isopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03943992
• PubChem SID: 160990026
• PubChem CID: 4508149

CALCULATED PROPERTIES

• Acid pKa: 15.950594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4918027
• LogD (pH = 7.4): 4.4918046
• Log P: 4.4918046
• Molar Refractivity: 85.7602 cm^3
• Polarizability: 32.32148 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false