methyl 3-[[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]carbonylamino]thiophene-2-carboxylate

Systemtic Name: methyl 3-[[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]carbonylamino]thiophene-2-carboxylate Openeye Name: methyl 3-[[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylate CAS Name: 3-[[[4-[(4-fluorophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylate Traditional Name: 3-[[4-(4-fluorobenzyl)piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylic acid methyl ester Formula: C18H21FN3O3S+ MolecularWeight: 378.441043

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CS1)NC(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)F

Isomeric SMILES

COC(=O)C1=C(C=CS1)NC(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C18H20FN3O3S/c1-25-17(23)16-15(6-11-26-16)20-18(24)22-9-7-21(8-10-22)12-13-2-4-14(19)5-3-13/h2-6,11H,7-10,12H2,1H3,(H,20,24)/p+1