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

Systemtic Name: ethyl (6R)-6-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl (6R)-6-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6R)-6-methyl-2-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl (6R)-6-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6R)-6-methyl-2-[[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C22H30N5O3S+ MolecularWeight: 444.5703

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CC[C@H](C2)C)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C22H29N5O3S/c1-3-30-21(29)19-16-6-5-15(2)13-17(16)31-20(19)25-18(28)14-26-9-11-27(12-10-26)22-23-7-4-8-24-22/h4,7-8,15H,3,5-6,9-14H2,1-2H3,(H,25,28)/p+1/t15-/m1/s1