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

Systemtic Name: ethyl 5-methyl-2-[(4-methylpiperazin-4-ium-1-yl)carbothioylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 5-methyl-2-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]-4-phenyl-thiophene-3-carboxylate CAS Name: 5-methyl-2-[[(4-methyl-1-piperazin-4-iumyl)-sulfanylidenemethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-methyl-2-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate Traditional Name: 5-methyl-2-[(4-methylpiperazin-4-ium-1-carbothioyl)amino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C20H26N3O2S2+ MolecularWeight: 404.56934

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CC[NH+](CC3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CC[NH+](CC3)C

InChI

InChI=1S/C20H25N3O2S2/c1-4-25-19(24)17-16(15-8-6-5-7-9-15)14(2)27-18(17)21-20(26)23-12-10-22(3)11-13-23/h5-9H,4,10-13H2,1-3H3,(H,21,26)/p+1