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

Systemtic Name: ethanedioic acid; ethyl 2-[3-(azepan-1-yl)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(azepan-1-yl)propanoylamino]-4-(p-tolyl)thiophene-3-carboxylate; oxalic acid CAS Name: 2-[[3-(1-azepanyl)-1-oxopropyl]amino]-4-(4-methylphenyl)-3-thiophenecarboxylic acid ethyl ester; oxalic acid IUPAC Name: ethyl 2-[3-(azepan-1-yl)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate; oxalic acid Traditional Name: 2-[3-(azepan-1-yl)propanoylamino]-4-(p-tolyl)thiophene-3-carboxylic acid ethyl ester; oxalic acid Formula: C27H34N2O11S MolecularWeight: 594.63066

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CCN3CCCCCC3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CCN3CCCCCC3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C23H30N2O3S.2C2H2O4/c1-3-28-23(27)21-19(18-10-8-17(2)9-11-18)16-29-22(21)24-20(26)12-15-25-13-6-4-5-7-14-25;2*3-1(4)2(5)6/h8-11,16H,3-7,12-15H2,1-2H3,(H,24,26);2*(H,3,4)(H,5,6)