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

• ChemBase ID: 26540
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)Nc1ccccc1
• InChI: InChI=1S/C19H24N2OS/c1-19(2,3)12-9-10-14-15(11-12)23-17(20)16(14)18(22)21-13-7-5-4-6-8-13/h4-8,12H,9-11,20H2,1-3H3,(H,21,22)
• InChIKey: VDWDLECHMZLDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422592
• PubChem SID: 160989847
• PubChem CID: 3305528

CALCULATED PROPERTIES

• Acid pKa: 11.843155
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.7359886
• LogD (pH = 7.4): 5.7359753
• Log P: 5.73599
• Molar Refractivity: 98.1512 cm^3
• Polarizability: 36.573658 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