2-amino-6,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 237097
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(c(sc2c1CCC(C2)(C)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc2c1CCC(C2)(C)C
• InChI: InChI=1S/C11H16N2OS/c1-11(2)4-3-6-7(5-11)15-10(13)8(6)9(12)14/h3-5,13H2,1-2H3,(H2,12,14)
• InChIKey: OIHXZTFULQKVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
• Synonyms: 2-amino-6,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD20307067
• PubChem SID: 164293007
• PubChem CID: 64416077

CALCULATED PROPERTIES

• Acid pKa: 15.367856
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7631578
• LogD (pH = 7.4): 2.7631578
• Log P: 2.7631578
• Molar Refractivity: 62.5465 cm^3
• Polarizability: 23.137604 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.808

Product Information

• Purity: 95%