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    Chemistry

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    Also known as: 335148-45-3, Ati-2042, Budiodarone [usan:inn], Unii-f5y53150c8, F5y53150c8, At1-2042
    Molecular Formula
    C27H31I2NO5
    Molecular Weight
    703.3  g/mol
    InChI Key
    ZXOSVKYCXLTVGS-KRWDZBQOSA-N
    FDA UNII
    F5Y53150C8
    Budiodarone
    Budiodarone (ATI-2042) is an antiarrhythmic related to amiodarone that is currently being studied in clinical trials.
    1 2D Structure

    Budiodarone

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
    2.1.2 InChI
    InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1
    2.1.3 InChI Key
    ZXOSVKYCXLTVGS-KRWDZBQOSA-N
    2.1.4 Canonical SMILES
    CCC(C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
    2.1.5 Isomeric SMILES
    CC[C@H](C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
    2.2 Other Identifiers
    2.2.1 UNII
    F5Y53150C8
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. At1-2042

    2.3.2 Depositor-Supplied Synonyms

    1. 335148-45-3

    2. Ati-2042

    3. Budiodarone [usan:inn]

    4. Unii-f5y53150c8

    5. F5y53150c8

    6. At1-2042

    7. [(2s)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate

    8. 2-benzofuranacetic Acid, 3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)-, (1s)-1-methylpropyl Ester

    9. (1s)-1-methylpropyl 2-(3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)benzofuran-2-

    10. (s)-sec-butyl 2-(3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)benzofuran-2-yl)acetate

    11. (2s)-butan-2-yl2-(3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl)acetate

    12. Budiodarone [usan]

    13. (s)-ati 2042

    14. Budiodarone [inn]

    15. Budiodarone (usan/inn)

    16. Budiodarone [who-dd]

    17. Schembl1946426

    18. Chembl2105631

    19. Zxosvkycxltvgs-krwdzbqosa-n

    20. Dtxsid301030142

    21. Akos040750928

    22. Db05519

    23. Hy-14834

    24. Cs-0003584

    25. Ns00069738

    26. D09590

    27. Q4985107

    28. (1s)-1-methylpropyl 2-(3-{4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl}benzofuran-2-yl)acetate

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 703.3 g/mol
    Molecular Formula C27H31I2NO5
    XLogP37
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count13
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area69
    Heavy Atom Count35
    Formal Charge0
    Complexity679
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in arrhythmia and atrial fibrillation.

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