ethyl 2,4-dimethyl-5-[(2S)-2-(4-thiophen-2-ylcarbonylpiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 2,4-dimethyl-5-[(2S)-2-(4-thiophen-2-ylcarbonylpiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate Openeye Name: ethyl 2,4-dimethyl-5-[(2S)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate CAS Name: 2,4-dimethyl-5-[(2S)-1-oxo-2-[4-[oxo(thiophen-2-yl)methyl]-1-piperazin-1-iumyl]propyl]-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2,4-dimethyl-5-[(2S)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate Traditional Name: 2,4-dimethyl-5-[(2S)-2-[4-(2-thenoyl)piperazin-1-ium-1-yl]propanoyl]-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C21H28N3O4S+ MolecularWeight: 418.52972

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)C(C)[NH+]2CCN(CC2)C(=O)C3=CC=CS3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)[C@H](C)[NH+]2CCN(CC2)C(=O)C3=CC=CS3)C

InChI

InChI=1S/C21H27N3O4S/c1-5-28-21(27)17-13(2)18(22-14(17)3)19(25)15(4)23-8-10-24(11-9-23)20(26)16-7-6-12-29-16/h6-7,12,15,22H,5,8-11H2,1-4H3/p+1/t15-/m0/s1