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

Systemtic Name: methyl 5-methyl-2-[2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoylamino]thiophene-3-carboxylate Openeye Name: methyl 2-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-5-methyl-thiophene-3-carboxylate CAS Name: 5-methyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate Traditional Name: 2-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-5-methyl-thiophene-3-carboxylic acid methyl ester Formula: C20H26N3O3S+ MolecularWeight: 388.50374

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=CC(=C(S1)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C20H25N3O3S/c1-15-12-17(20(25)26-2)19(27-15)21-18(24)14-23-10-8-22(9-11-23)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3,(H,21,24)/p+1