[2,6-bis(fluoranyl)-4-(thiophen-3-ylmethoxy)phenyl]methyl piperazine-1-carboxylate; (E)-but-2-enedioic acid

Systemtic Name: [2,6-bis(fluoranyl)-4-(thiophen-3-ylmethoxy)phenyl]methyl piperazine-1-carboxylate; (E)-but-2-enedioic acid Openeye Name: [2,6-difluoro-4-(3-thienylmethoxy)phenyl]methyl piperazine-1-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-piperazinecarboxylic acid [2,6-difluoro-4-(3-thiophenylmethoxy)phenyl]methyl ester IUPAC Name: (E)-but-2-enedioic acid; [2,6-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl piperazine-1-carboxylate Traditional Name: fumaric acid; piperazine-1-carboxylic acid [2,6-difluoro-4-(3-thenyloxy)benzyl] ester Formula: C21H22F2N2O7S MolecularWeight: 484.470386

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C(=O)OCC2=C(C=C(C=C2F)OCC3=CSC=C3)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1)C(=O)OCC2=C(C=C(C=C2F)OCC3=CSC=C3)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H18F2N2O3S.C4H4O4/c18-15-7-13(23-9-12-1-6-25-11-12)8-16(19)14(15)10-24-17(22)21-4-2-20-3-5-21;5-3(6)1-2-4(7)8/h1,6-8,11,20H,2-5,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+