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

Systemtic Name: methyl 2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C20H26N5O3S+ MolecularWeight: 416.51714

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H25N5O3S/c1-28-19(27)17-14-5-2-3-6-15(14)29-18(17)23-16(26)13-24-9-11-25(12-10-24)20-21-7-4-8-22-20/h4,7-8H,2-3,5-6,9-13H2,1H3,(H,23,26)/p+1