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

• ChemBase ID: 26606
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NC1CC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)NC1CC1
• InChI: InChI=1S/C16H24N2OS/c1-16(2,3)9-4-7-11-12(8-9)20-14(17)13(11)15(19)18-10-5-6-10/h9-10H,4-8,17H2,1-3H3,(H,18,19)
• InChIKey: WFBIRXFOCFDIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422657
• PubChem SID: 160989913
• PubChem CID: 3284950

CALCULATED PROPERTIES

• Acid pKa: 15.942857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1839843
• LogD (pH = 7.4): 4.183986
• Log P: 4.183986
• Molar Refractivity: 83.804 cm^3
• Polarizability: 31.597279 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false