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

• ChemBase ID: 26570
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C20H26N2O2S/c1-20(2,3)12-5-10-15-16(11-12)25-18(21)17(15)19(23)22-13-6-8-14(24-4)9-7-13/h6-9,12H,5,10-11,21H2,1-4H3,(H,22,23)
• InChIKey: JCJFIBGGDZZQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03017401
• PubChem SID: 160989877
• PubChem CID: 15998566

CALCULATED PROPERTIES

• Acid pKa: 11.643419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5783157
• LogD (pH = 7.4): 5.578295
• Log P: 5.578319
• Molar Refractivity: 104.6144 cm^3
• Polarizability: 39.09223 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false