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

• ChemBase ID: 26552
• Molecular Formular: C20H26N2OS
• Molecular Mass: 342.49824
• Monoisotopic Mass: 342.17658446
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C20H26N2OS/c1-12-5-8-14(9-6-12)22-19(23)17-15-10-7-13(20(2,3)4)11-16(15)24-18(17)21/h5-6,8-9,13H,7,10-11,21H2,1-4H3,(H,22,23)
• InChIKey: MFGODLSQKHMGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422605
• PubChem SID: 160989859
• PubChem CID: 25218945

CALCULATED PROPERTIES

• Acid pKa: 12.017639
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.24941
• LogD (pH = 7.4): 6.2494016
• Log P: 6.2494116
• Molar Refractivity: 103.1924 cm^3
• Polarizability: 38.337994 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false