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  • ZINC00117801 ethyl,(6R)-6-methyl-2-(propanoylamino)-4,5,6,,7-tetrahydr
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    ZINC00117801
    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight295.39714 [g/mol]
    Molecular FormulaC15H21NO3S
    XLogP2.5
    H-Bond Donor1
    H-Bond Acceptor3
    Rotatable Bond Count5
    Tautomer Count4
    Exact Mass295.124214
    MonoIsotopic Mass295.124214
    Topological Polar Surface Area55.4
    Heavy Atom Count20
    Formal Charge0
    Complexity374
    Isotope Atom Count0
    Defined Atom StereoCenter Count1
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: ethyl
    (6R)-6-methyl-2-(propanoylamino)-4,5,6,
    7-tetrahydro-1-benzothiophene-3-carboxylate
    Canonical SMILES: CCC(=O)NC1=C(C2=C(S1)CC(CC2)C)C(=O)OCC
    Isomeric SMILES: CCC(=O)NC1=C(C2=C(S1)C[C@@H](CC2)C)C(=O)OCC
    InChI: InChI=1/C15H21NO3S/c1-4-12(17)16-14-13(15(18)19-5-2)10-7-6-9(3)8-11(10)
    20-14/h9H,4-8H2,1-3H3,(H,16,17)/t9-/m1/s1/f/h16H

    ChemDrug版权识别码:2740846881682110
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