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    CAS 138564-60-0

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    CAS 138564-60-0
    Also known as:
    Molecular Formula
    C12H12ClN3S
    Molecular Weight
    265.76  g/mol
    InChI Key
    FYWKZVBFQWWTHT-UHFFFAOYSA-N
    1 2D Structure

    CAS 138564-60-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-5H-thieno[3,2-c][1,5]benzodiazepin-4-amine;hydrochloride
    2.1.2 InChI
    InChI=1S/C12H11N3S.ClH/c1-7-6-8-11(13)14-9-4-2-3-5-10(9)15-12(8)16-7;/h2-6,14H,13H2,1H3;1H
    2.1.3 InChI Key
    FYWKZVBFQWWTHT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N.Cl
    2.1.5 Isomeric SMILES
    CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N.Cl
    2.2 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 265.76 g/mol
    Molecular Formula C12H12ClN3S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass265.0440463 g/mol
    Monoisotopic Mass265.0440463 g/mol
    Topological Polar Surface Area75.7 A^2
    Heavy Atom Count17
    Formal Charge0
    Complexity409
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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