ethyl (6S)-2-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl (6S)-2-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl (6S)-2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-2-[[2-(4-acetyl-1-piperazin-1-iumyl)-1-oxoethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl (6S)-2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C20H30N3O4S+ MolecularWeight: 408.5349

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C[NH+]3CCN(CC3)C(=O)C

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CC[C@@H](C2)C)NC(=O)C[NH+]3CCN(CC3)C(=O)C

InChI

InChI=1S/C20H29N3O4S/c1-4-27-20(26)18-15-6-5-13(2)11-16(15)28-19(18)21-17(25)12-22-7-9-23(10-8-22)14(3)24/h13H,4-12H2,1-3H3,(H,21,25)/p+1/t13-/m0/s1