methyl 3-[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: methyl 3-[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-chlorobenzothiophene-2-carbonyl)amino]benzoate CAS Name: 3-[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-chlorobenzothiophene-2-carbonyl)amino]benzoic acid methyl ester Formula: C28H27ClN3O3S+ MolecularWeight: 521.05028

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=C(C5=CC=CC=C5S4)Cl

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=C(C5=CC=CC=C5S4)Cl

InChI

InChI=1S/C28H26ClN3O3S/c1-35-28(34)20-11-12-23(32-15-13-31(14-16-32)18-19-7-3-2-4-8-19)22(17-20)30-27(33)26-25(29)21-9-5-6-10-24(21)36-26/h2-12,17H,13-16,18H2,1H3,(H,30,33)/p+1