ethyl 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-5-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[3-(4-ethyl-1-piperazin-4-iumyl)-1-oxopropyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)CCC(=O)NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)OCC

Isomeric SMILES

CC[NH+]1CCN(CC1)CCC(=O)NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C22H29N3O3S/c1-3-24-12-14-25(15-13-24)11-10-20(26)23-21-18(22(27)28-4-2)16-19(29-21)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H,23,26)/p+1