(E)-but-2-enedioic acid; N-methyl-3-morpholin-4-yl-2-pyridin-2-ylsulfanyl-propanamide

Systemtic Name: (E)-but-2-enedioic acid; N-methyl-3-morpholin-4-yl-2-pyridin-2-ylsulfanyl-propanamide Openeye Name: fumaric acid; N-methyl-3-morpholino-2-(2-pyridylsulfanyl)propanamide CAS Name: (E)-2-butenedioic acid; N-methyl-3-(4-morpholinyl)-2-(2-pyridinylthio)propanamide IUPAC Name: (E)-but-2-enedioic acid; N-methyl-3-morpholin-4-yl-2-pyridin-2-ylsulfanylpropanamide Traditional Name: fumaric acid; N-methyl-3-morpholino-2-(2-pyridylthio)propionamide Formula: C17H23N3O6S MolecularWeight: 397.44602

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C(CN1CCOCC1)SC2=CC=CC=N2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNC(=O)C(CN1CCOCC1)SC2=CC=CC=N2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H19N3O2S.C4H4O4/c1-14-13(17)11(10-16-6-8-18-9-7-16)19-12-4-2-3-5-15-12;5-3(6)1-2-4(7)8/h2-5,11H,6-10H2,1H3,(H,14,17);1-2H,(H,5,6)(H,7,8)/b;2-1+