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

Systemtic Name: methyl 3-[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(3-chlorobenzothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(3-chlorobenzothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C22H23ClN3O3S+ MolecularWeight: 444.95432

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=C(C4=CC=CC=C4S3)Cl

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=C(C4=CC=CC=C4S3)Cl

InChI

InChI=1S/C22H22ClN3O3S/c1-25-9-11-26(12-10-25)17-8-7-14(22(28)29-2)13-16(17)24-21(27)20-19(23)15-5-3-4-6-18(15)30-20/h3-8,13H,9-12H2,1-2H3,(H,24,27)/p+1