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

• ChemBase ID: 26547
• Molecular Formular: C20H25ClN2OS
• Molecular Mass: 376.9433
• Monoisotopic Mass: 376.13761211
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1)Cl)N)(C)C
• InChI: InChI=1S/C20H25ClN2OS/c1-4-20(2,3)12-5-10-15-16(11-12)25-18(22)17(15)19(24)23-14-8-6-13(21)7-9-14/h6-9,12H,4-5,10-11,22H2,1-3H3,(H,23,24)
• InChIKey: PGDACKXOKLZAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422596
• PubChem SID: 160989854
• PubChem CID: 17379252

CALCULATED PROPERTIES

• Acid pKa: 11.420324
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.7846017
• LogD (pH = 7.4): 6.784564
• Log P: 6.7846036
• Molar Refractivity: 107.557 cm^3
• Polarizability: 40.280903 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