5-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: 5-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: 5-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 5-methyl-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-6-thieno[2,3-d]pyrimidinecarboxylate IUPAC Name: 5-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 5-methyl-4-(4-pyridin-1-ium-2-ylpiperazino)thieno[2,3-d]pyrimidine-6-carboxylate Formula: C17H17N5O2S MolecularWeight: 355.41418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=NC=NC(=C12)N3CCN(CC3)C4=CC=CC=[NH+]4)C(=O)[O-]

Isomeric SMILES

CC1=C(SC2=NC=NC(=C12)N3CCN(CC3)C4=CC=CC=[NH+]4)C(=O)[O-]

InChI

InChI=1S/C17H17N5O2S/c1-11-13-15(19-10-20-16(13)25-14(11)17(23)24)22-8-6-21(7-9-22)12-4-2-3-5-18-12/h2-5,10H,6-9H2,1H3,(H,23,24)