ethyl 2-azanyl-5-(methylcarbamoyl)-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]thiophene-3-carboxylate

Systemtic Name: ethyl 2-azanyl-5-(methylcarbamoyl)-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]thiophene-3-carboxylate Openeye Name: ethyl 2-amino-5-(methylcarbamoyl)-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]thiophene-3-carboxylate CAS Name: 2-amino-5-(methylcarbamoyl)-4-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-amino-5-(methylcarbamoyl)-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]thiophene-3-carboxylate Traditional Name: 2-amino-5-(methylcarbamoyl)-4-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]thiophene-3-carboxylic acid ethyl ester Formula: C18H25N6O3S+ MolecularWeight: 405.4945

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C[NH+]2CCN(CC2)C3=NC=CC=N3)C(=O)NC)N

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C[NH+]2CCN(CC2)C3=NC=CC=N3)C(=O)NC)N

InChI

InChI=1S/C18H24N6O3S/c1-3-27-17(26)13-12(14(16(25)20-2)28-15(13)19)11-23-7-9-24(10-8-23)18-21-5-4-6-22-18/h4-6H,3,7-11,19H2,1-2H3,(H,20,25)/p+1