(E)-but-2-enedioic acid; 3-methyl-2-pyridin-2-ylsulfanyl-N-(pyrrolidin-1-ylmethyl)butanamide

Systemtic Name: (E)-but-2-enedioic acid; 3-methyl-2-pyridin-2-ylsulfanyl-N-(pyrrolidin-1-ylmethyl)butanamide Openeye Name: fumaric acid; 3-methyl-2-(2-pyridylsulfanyl)-N-(pyrrolidin-1-ylmethyl)butanamide CAS Name: (E)-2-butenedioic acid; 3-methyl-2-(2-pyridinylthio)-N-(1-pyrrolidinylmethyl)butanamide IUPAC Name: (E)-but-2-enedioic acid; 3-methyl-2-pyridin-2-ylsulfanyl-N-(pyrrolidin-1-ylmethyl)butanamide Traditional Name: fumaric acid; 3-methyl-2-(2-pyridylthio)-N-(pyrrolidinomethyl)butyramide Formula: C19H27N3O5S MolecularWeight: 409.49978

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NCN1CCCC1)SC2=CC=CC=N2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)C(C(=O)NCN1CCCC1)SC2=CC=CC=N2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C15H23N3OS.C4H4O4/c1-12(2)14(20-13-7-3-4-8-16-13)15(19)17-11-18-9-5-6-10-18;5-3(6)1-2-4(7)8/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+