ethanedioic acid; ethyl 4-fluoranyl-3-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate

Systemtic Name: ethanedioic acid; ethyl 4-fluoranyl-3-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate Openeye Name: ethyl 4-fluoro-3-[[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl]benzothiophene-2-carboxylate; oxalic acid CAS Name: 4-fluoro-3-[[4-(2-oxolanylmethyl)-1-piperazinyl]methyl]-1-benzothiophene-2-carboxylic acid ethyl ester; oxalic acid IUPAC Name: ethyl 4-fluoro-3-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate; oxalic acid Traditional Name: 4-fluoro-3-[[4-(tetrahydrofurfuryl)piperazino]methyl]benzothiophene-2-carboxylic acid ethyl ester; oxalic acid Formula: C25H31FN2O11S MolecularWeight: 586.583843

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(C=CC=C2S1)F)CN3CCN(CC3)CC4CCCO4.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Isomeric SMILES

CCOC(=O)C1=C(C2=C(C=CC=C2S1)F)CN3CCN(CC3)CC4CCCO4.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C21H27FN2O3S.2C2H2O4/c1-2-26-21(25)20-16(19-17(22)6-3-7-18(19)28-20)14-24-10-8-23(9-11-24)13-15-5-4-12-27-15;2*3-1(4)2(5)6/h3,6-7,15H,2,4-5,8-14H2,1H3;2*(H,3,4)(H,5,6)