ethanedioic acid; ethyl 2-[3-(azepan-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethanedioic acid; ethyl 2-[3-(azepan-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[3-(azepan-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate; oxalic acid CAS Name: 2-[[3-(1-azepanyl)-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester; oxalic acid IUPAC Name: ethyl 2-[3-(azepan-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; oxalic acid Traditional Name: 2-[3-(azepan-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester; oxalic acid Formula: C22H32N2O7S MolecularWeight: 468.56368

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCN3CCCCCC3.C(=O)(C(=O)O)O

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCN3CCCCCC3.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H30N2O3S.C2H2O4/c1-2-25-20(24)18-15-9-5-6-10-16(15)26-19(18)21-17(23)11-14-22-12-7-3-4-8-13-22;3-1(4)2(5)6/h2-14H2,1H3,(H,21,23);(H,3,4)(H,5,6)