S-(4-methylpyrimidin-2-yl) 4-[1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]butanethioate

Systemtic Name: S-(4-methylpyrimidin-2-yl) 4-[1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]butanethioate Openeye Name: S-(4-methylpyrimidin-2-yl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate CAS Name: 4-(1,3-dioxo-2-benzo[de]isoquinolinyl)butanethioic acid S-(4-methyl-2-pyrimidinyl) ester IUPAC Name: S-(4-methylpyrimidin-2-yl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate Traditional Name: 4-(1,3-diketobenzo[de]isoquinolin-2-yl)butanethioic acid S-(4-methylpyrimidin-2-yl) ester Formula: C21H17N3O3S MolecularWeight: 391.44298

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SC(=O)CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

Isomeric SMILES

CC1=NC(=NC=C1)SC(=O)CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

InChI

InChI=1S/C21H17N3O3S/c1-13-10-11-22-21(23-13)28-17(25)9-4-12-24-19(26)15-7-2-5-14-6-3-8-16(18(14)15)20(24)27/h2-3,5-8,10-11H,4,9,12H2,1H3