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

• ChemBase ID: 26546
• Molecular Formular: C19H23ClN2OS
• Molecular Mass: 362.91672
• Monoisotopic Mass: 362.12196205
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C19H23ClN2OS/c1-19(2,3)11-4-9-14-15(10-11)24-17(21)16(14)18(23)22-13-7-5-12(20)6-8-13/h5-8,11H,4,9-10,21H2,1-3H3,(H,22,23)
• InChIKey: XOSXEQXGZGALIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422595
• PubChem SID: 160989853
• PubChem CID: 17379250

CALCULATED PROPERTIES

• Acid pKa: 11.420329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.340033
• LogD (pH = 7.4): 6.3399954
• Log P: 6.340035
• Molar Refractivity: 102.956 cm^3
• Polarizability: 38.442245 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