(E)-but-2-enedioic acid; 2-[4-[(3-thiophen-3-ylphenyl)methyl]piperazin-1-yl]pyrimidine

Systemtic Name: (E)-but-2-enedioic acid; 2-[4-[(3-thiophen-3-ylphenyl)methyl]piperazin-1-yl]pyrimidine Openeye Name: fumaric acid; 2-[4-[[3-(3-thienyl)phenyl]methyl]piperazin-1-yl]pyrimidine CAS Name: (E)-2-butenedioic acid; 2-[4-[[3-(3-thiophenyl)phenyl]methyl]-1-piperazinyl]pyrimidine IUPAC Name: (E)-but-2-enedioic acid; 2-[4-[(3-thiophen-3-ylphenyl)methyl]piperazin-1-yl]pyrimidine Traditional Name: fumaric acid; 2-[4-[3-(3-thienyl)benzyl]piperazino]pyrimidine Formula: C23H24N4O4S MolecularWeight: 452.52606

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC(=C2)C3=CSC=C3)C4=NC=CC=N4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC=CC(=C2)C3=CSC=C3)C4=NC=CC=N4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H20N4S.C4H4O4/c1-3-16(13-17(4-1)18-5-12-24-15-18)14-22-8-10-23(11-9-22)19-20-6-2-7-21-19;5-3(6)1-2-4(7)8/h1-7,12-13,15H,8-11,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+