methyl 2-[[4-[(5-chloranylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]carbonylamino]benzoate

Systemtic Name: methyl 2-[[4-[(5-chloranylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]carbonylamino]benzoate Openeye Name: methyl 2-[[4-[(5-chloro-2-thienyl)methyl]piperazin-4-ium-1-carbonyl]amino]benzoate CAS Name: 2-[[[4-[(5-chloro-2-thiophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]amino]benzoate Traditional Name: 2-[[4-[(5-chloro-2-thienyl)methyl]piperazin-4-ium-1-carbonyl]amino]benzoic acid methyl ester Formula: C18H21ClN3O3S+ MolecularWeight: 394.89564

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)N2CC[NH+](CC2)CC3=CC=C(S3)Cl

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)N2CC[NH+](CC2)CC3=CC=C(S3)Cl

InChI

InChI=1S/C18H20ClN3O3S/c1-25-17(23)14-4-2-3-5-15(14)20-18(24)22-10-8-21(9-11-22)12-13-6-7-16(19)26-13/h2-7H,8-12H2,1H3,(H,20,24)/p+1