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

• ChemBase ID: 26715
• Molecular Formular: C21H28N2OS
• Molecular Mass: 356.52482
• Monoisotopic Mass: 356.19223453
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C21H28N2OS/c1-5-13-6-9-15(10-7-13)23-20(24)18-16-11-8-14(21(2,3)4)12-17(16)25-19(18)22/h6-7,9-10,14H,5,8,11-12,22H2,1-4H3,(H,23,24)
• InChIKey: IVTWBUFRTNKTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-tert-butyl-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-6-tert-butyl-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-6-tert-butyl-N-(4-ethylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03945267
• PubChem SID: 160990022
• PubChem CID: 3254811

CALCULATED PROPERTIES

• Acid pKa: 11.990174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.693979
• LogD (pH = 7.4): 6.6939697
• Log P: 6.69398
• Molar Refractivity: 107.7934 cm^3
• Polarizability: 40.17978 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