(E)-but-2-enedioic acid; ethyl 6-propyl-4-thiophen-3-yl-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; ethyl 6-propyl-4-thiophen-3-yl-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate Openeye Name: ethyl 6-propyl-4-(3-thienyl)-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 6-propyl-4-(3-thiophenyl)-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester IUPAC Name: (E)-but-2-enedioic acid; ethyl 6-propyl-4-thiophen-3-yl-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate Traditional Name: fumaric acid; 6-propyl-4-(3-thienyl)-2,4-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester Formula: C20H23N3O6S MolecularWeight: 433.47812

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(C2=CNNC2=N1)C3=CSC=C3)C(=O)OCC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCC1=C(C(C2=CNNC2=N1)C3=CSC=C3)C(=O)OCC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H19N3O2S.C4H4O4/c1-3-5-12-14(16(20)21-4-2)13(10-6-7-22-9-10)11-8-17-19-15(11)18-12;5-3(6)1-2-4(7)8/h6-9,13H,3-5H2,1-2H3,(H2,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+