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

• ChemBase ID: 311108
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C11H16N2OS/c1-6-3-4-7-8(5-6)15-10(12)9(7)11(14)13-2/h6H,3-5,12H2,1-2H3,(H,13,14)
• InChIKey: QSNVWRLYRPWEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915920-53-5
• MDL Number: MFCD00782330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6867867
• LogD (pH = 7.4): 2.686787
• Log P: 2.686787
• Molar Refractivity: 62.9681 cm^3
• Polarizability: 23.137657 Å^3
• Polar Surface Area: 55.12 Å^2