ethyl 2-[[(2S)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)propanoyl]amino]-5-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[[(2S)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)propanoyl]amino]-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[(2S)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)propanoyl]amino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[(2S)-2-(4-methylsulfonyl-1-piperazin-1-iumyl)-1-oxopropyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[(2S)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[[(2S)-2-(4-mesylpiperazin-1-ium-1-yl)propanoyl]amino]-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C21H28N3O5S2+ MolecularWeight: 466.59412

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=O)C(C)[NH+]3CCN(CC3)S(=O)(=O)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=O)[C@H](C)[NH+]3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C21H27N3O5S2/c1-4-29-21(26)17-14-18(16-8-6-5-7-9-16)30-20(17)22-19(25)15(2)23-10-12-24(13-11-23)31(3,27)28/h5-9,14-15H,4,10-13H2,1-3H3,(H,22,25)/p+1/t15-/m0/s1