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

Systemtic Name: ethyl 2-[3-(4-methylpiperazin-4-ium-1-yl)propanoylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(4-methylpiperazin-4-ium-1-yl)propanoylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[3-(4-methyl-1-piperazin-4-iumyl)-1-oxopropyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(4-methylpiperazin-4-ium-1-yl)propanoylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[3-(4-methylpiperazin-4-ium-1-yl)propanoylamino]-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=O)CCN3CC[NH+](CC3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=O)CCN3CC[NH+](CC3)C

InChI

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