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

Systemtic Name: ethyl 2-azanyl-4-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate Openeye Name: ethyl 2-amino-4-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate CAS Name: 2-amino-4-[[4-(2-hydroxyphenyl)-1-piperazin-1-iumyl]methyl]-5-(methylcarbamoyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-amino-4-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate Traditional Name: 2-amino-4-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylic acid ethyl ester Formula: C20H27N4O4S+ MolecularWeight: 419.51778

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C[NH+]2CCN(CC2)C3=CC=CC=C3O)C(=O)NC)N

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C[NH+]2CCN(CC2)C3=CC=CC=C3O)C(=O)NC)N

InChI

InChI=1S/C20H26N4O4S/c1-3-28-20(27)16-13(17(19(26)22-2)29-18(16)21)12-23-8-10-24(11-9-23)14-6-4-5-7-15(14)25/h4-7,25H,3,8-12,21H2,1-2H3,(H,22,26)/p+1