ethanedioic acid; ethyl 2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethanedioic acid; ethyl 2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-phenyl-thiophene-3-carboxylate; oxalic acid CAS Name: 2-[[3-(4-methyl-1-piperazinyl)-1-oxopropyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester; oxalic acid IUPAC Name: ethyl 2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate; oxalic acid Traditional Name: 2-[3-(4-methylpiperazino)propanoylamino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester; oxalic acid Formula: C25H31N3O11S MolecularWeight: 581.59214

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CCN3CCN(CC3)C.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CCN3CCN(CC3)C.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C21H27N3O3S.2C2H2O4/c1-3-27-21(26)19-17(16-7-5-4-6-8-16)15-28-20(19)22-18(25)9-10-24-13-11-23(2)12-14-24;2*3-1(4)2(5)6/h4-8,15H,3,9-14H2,1-2H3,(H,22,25);2*(H,3,4)(H,5,6)