propan-2-yl (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: propan-2-yl (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: isopropyl (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 propan-2-yl ester IUPAC Name: propan-2-yl (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 isopropyl ester Formula: C23H32N3O5S3+ MolecularWeight: 526.71228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H31N3O5S3/c1-15(2)31-23(28)21-17-7-6-16(3)13-18(17)33-22(21)24-19(27)14-25-8-10-26(11-9-25)34(29,30)20-5-4-12-32-20/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,24,27)/p+1/t16-/m1/s1