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

• ChemBase ID: 26595
• Molecular Formular: C20H32N2OS
• Molecular Mass: 348.54588
• Monoisotopic Mass: 348.22353465
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NC1CCCCC1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)NC1CCCCC1)N)(C)C
• InChI: InChI=1S/C20H32N2OS/c1-4-20(2,3)13-10-11-15-16(12-13)24-18(21)17(15)19(23)22-14-8-6-5-7-9-14/h13-14H,4-12,21H2,1-3H3,(H,22,23)
• InChIKey: CIICASJFVKLQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422646
• PubChem SID: 160989902
• PubChem CID: 17371231

CALCULATED PROPERTIES

• Acid pKa: 15.942863
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.9622574
• LogD (pH = 7.4): 5.9622607
• Log P: 5.9622607
• Molar Refractivity: 102.208 cm^3
• Polarizability: 38.95593 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