[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-azanyl-4,6-dimethyl-thieno[2,3-b]pyridin-7-ium-2-carboxylate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-azanyl-4,6-dimethyl-thieno[2,3-b]pyridin-7-ium-2-carboxylate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-amino-4,6-dimethyl-thieno[2,3-b]pyridin-7-ium-2-carboxylate CAS Name: 3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridin-7-iumcarboxylic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate Traditional Name: 3-amino-4,6-dimethyl-thieno[2,3-b]pyridin-7-ium-2-carboxylic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C21H25N5O3S+2 MolecularWeight: 427.5199

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C2=C1C(=C(S2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)N)C

Isomeric SMILES

CC1=CC(=[NH+]C2=C1C(=C(S2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)N)C

InChI

InChI=1S/C21H23N5O3S/c1-13-11-14(2)24-20-17(13)18(22)19(30-20)21(28)29-12-16(27)26-9-7-25(8-10-26)15-5-3-4-6-23-15/h3-6,11H,7-10,12,22H2,1-2H3/p+2