methyl (6R)-6-methyl-2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl (6R)-6-methyl-2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (6R)-6-methyl-2-[[2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6R)-6-methyl-2-[[1-oxo-2-(4-thiophen-2-ylsulfonyl-1-piperazin-1-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl (6R)-6-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6R)-6-methyl-2-[[2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H28N3O5S3+ MolecularWeight: 498.65912

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4

Isomeric SMILES

C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C21H27N3O5S3/c1-14-5-6-15-16(12-14)31-20(19(15)21(26)29-2)22-17(25)13-23-7-9-24(10-8-23)32(27,28)18-4-3-11-30-18/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,22,25)/p+1/t14-/m1/s1