ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-pyridin-2-ylsulfanyl-isoquinoline

Systemtic Name: ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-pyridin-2-ylsulfanyl-isoquinoline Openeye Name: 1-(4-ethylpiperazin-1-yl)-3-(2-pyridylsulfanyl)isoquinoline; oxalic acid CAS Name: 1-(4-ethyl-1-piperazinyl)-3-(2-pyridinylthio)isoquinoline; oxalic acid IUPAC Name: 1-(4-ethylpiperazin-1-yl)-3-pyridin-2-ylsulfanylisoquinoline; oxalic acid Traditional Name: 1-(4-ethylpiperazino)-3-(2-pyridylthio)isoquinoline; oxalic acid Formula: C22H24N4O4S MolecularWeight: 440.51536

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)SC4=CC=CC=N4.C(=O)(C(=O)O)O

Isomeric SMILES

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)SC4=CC=CC=N4.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H22N4S.C2H2O4/c1-2-23-11-13-24(14-12-23)20-17-8-4-3-7-16(17)15-19(22-20)25-18-9-5-6-10-21-18;3-1(4)2(5)6/h3-10,15H,2,11-14H2,1H3;(H,3,4)(H,5,6)