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

• ChemBase ID: 26612
• Molecular Formular: C20H26N2OS
• Molecular Mass: 342.49824
• Monoisotopic Mass: 342.17658446
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C20H26N2OS/c1-20(2,3)14-9-10-15-16(11-14)24-18(21)17(15)19(23)22-12-13-7-5-4-6-8-13/h4-8,14H,9-12,21H2,1-3H3,(H,22,23)
• InChIKey: FGLIWMCLJNZMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422662
• PubChem SID: 160989919
• PubChem CID: 4511671

CALCULATED PROPERTIES

• Acid pKa: 15.804361
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4428935
• LogD (pH = 7.4): 5.442895
• Log P: 5.442895
• Molar Refractivity: 101.2054 cm^3
• Polarizability: 38.22672 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