ethanedioic acid; methyl 2-[2-(azepan-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethanedioic acid; methyl 2-[2-(azepan-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenyl-thiophene-3-carboxylate; oxalic acid CAS Name: 2-[[2-(1-azepanyl)-1-oxoethyl]amino]-4-phenyl-3-thiophenecarboxylic acid methyl ester; oxalic acid IUPAC Name: methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate; oxalic acid Traditional Name: 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenyl-thiophene-3-carboxylic acid methyl ester; oxalic acid Formula: C22H26N2O7S MolecularWeight: 462.51604

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CN3CCCCCC3.C(=O)(C(=O)O)O

Isomeric SMILES

COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CN3CCCCCC3.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H24N2O3S.C2H2O4/c1-25-20(24)18-16(15-9-5-4-6-10-15)14-26-19(18)21-17(23)13-22-11-7-2-3-8-12-22;3-1(4)2(5)6/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3,(H,21,23);(H,3,4)(H,5,6)