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

Systemtic Name: methyl 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O3S/c1-3-23-11-13-24(14-12-23)10-9-19(25)22-20-17(21(26)27-2)15-18(28-20)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,22,25)/p+1