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

• ChemBase ID: 26299
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)N
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)N)N
• InChI: InChI=1S/C11H16N2OS/c1-2-6-3-4-7-8(5-6)15-11(13)9(7)10(12)14/h6H,2-5,13H2,1H3,(H2,12,14)
• InChIKey: DDTYZCRSUWTPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01335773
• PubChem SID: 160989606
• PubChem CID: 2861874

CALCULATED PROPERTIES

• Acid pKa: 15.3737955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9076793
• LogD (pH = 7.4): 2.9076796
• Log P: 2.9076796
• Molar Refractivity: 62.6724 cm^3
• Polarizability: 23.137613 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false