O1-methyl O4-piperidin-4-yl (E)-but-2-enedioate; 2-(2-phenylsulfanylethyl)-3H-isoindol-1-one

Systemtic Name: O1-methyl O4-piperidin-4-yl (E)-but-2-enedioate; 2-(2-phenylsulfanylethyl)-3H-isoindol-1-one Openeye Name: O1-methyl O4-(4-piperidyl) (E)-but-2-enedioate; 2-(2-phenylsulfanylethyl)isoindolin-1-one CAS Name: (E)-2-butenedioic acid O1-methyl ester O4-(4-piperidinyl) ester; 2-[2-(phenylthio)ethyl]-3H-isoindol-1-one IUPAC Name: 1-O-methyl 4-O-piperidin-4-yl (E)-but-2-enedioate; 2-(2-phenylsulfanylethyl)-3H-isoindol-1-one Traditional Name: (E)-but-2-enedioic acid O1-methyl ester O4-(4-piperidyl) ester; 2-[2-(phenylthio)ethyl]isoindolin-1-one Formula: C26H30N2O5S MolecularWeight: 482.5918

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C=CC(=O)OC1CCNCC1.C1C2=CC=CC=C2C(=O)N1CCSC3=CC=CC=C3

Isomeric SMILES

COC(=O)/C=C/C(=O)OC1CCNCC1.C1C2=CC=CC=C2C(=O)N1CCSC3=CC=CC=C3

InChI

InChI=1S/C16H15NOS.C10H15NO4/c18-16-15-9-5-4-6-13(15)12-17(16)10-11-19-14-7-2-1-3-8-14;1-14-9(12)2-3-10(13)15-8-4-6-11-7-5-8/h1-9H,10-12H2;2-3,8,11H,4-7H2,1H3/b;3-2+