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

• ChemBase ID: 26739
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C21H28N2O2S/c1-5-25-16-9-7-6-8-15(16)23-20(24)18-14-11-10-13(21(2,3)4)12-17(14)26-19(18)22/h6-9,13H,5,10-12,22H2,1-4H3,(H,23,24)
• InChIKey: VCXINOGBDWDTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03145280
• PubChem SID: 160990046
• PubChem CID: 2916801

CALCULATED PROPERTIES

• Acid pKa: 10.9880495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.935123
• LogD (pH = 7.4): 5.9350204
• Log P: 5.935127
• Molar Refractivity: 109.363 cm^3
• Polarizability: 40.93465 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false