ethyl 3-methyl-5-[2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]ethanoylamino]thiophene-2-carboxylate

Systemtic Name: ethyl 3-methyl-5-[2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]ethanoylamino]thiophene-2-carboxylate Openeye Name: ethyl 3-methyl-5-[[2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate CAS Name: 3-methyl-5-[[2-[4-(3-methyl-1-oxobutyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 3-methyl-5-[[2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate Traditional Name: 5-[[2-(4-isovalerylpiperazin-1-ium-1-yl)acetyl]amino]-3-methyl-thiophene-2-carboxylic acid ethyl ester Formula: C19H30N3O4S+ MolecularWeight: 396.5242

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(S1)NC(=O)C[NH+]2CCN(CC2)C(=O)CC(C)C)C

Isomeric SMILES

CCOC(=O)C1=C(C=C(S1)NC(=O)C[NH+]2CCN(CC2)C(=O)CC(C)C)C

InChI

InChI=1S/C19H29N3O4S/c1-5-26-19(25)18-14(4)11-16(27-18)20-15(23)12-21-6-8-22(9-7-21)17(24)10-13(2)3/h11,13H,5-10,12H2,1-4H3,(H,20,23)/p+1