2-amino-6-(2-methylbutan-2-yl)-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26619
• Molecular Formular: C22H30N2OS
• Molecular Mass: 370.5514
• Monoisotopic Mass: 370.20788459
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)NCc1ccc(cc1)C)N)(C)C
• InChI: InChI=1S/C22H30N2OS/c1-5-22(3,4)16-10-11-17-18(12-16)26-20(23)19(17)21(25)24-13-15-8-6-14(2)7-9-15/h6-9,16H,5,10-13,23H2,1-4H3,(H,24,25)
• InChIKey: UPUIMRSQSHXYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-methylbutan-2-yl)-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-6-(2-methylbutan-2-yl)-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-(4-methylbenzyl)-6-tert-pentyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422669
• PubChem SID: 160989926
• PubChem CID: 17379251

CALCULATED PROPERTIES

• Acid pKa: 15.8203945
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.400883
• LogD (pH = 7.4): 6.400885
• Log P: 6.400885
• Molar Refractivity: 110.8476 cm^3
• Polarizability: 41.83389 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false