methyl 3-[(3-chloranyl-7-nitro-1-benzothiophen-2-yl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-[(3-chloranyl-7-nitro-1-benzothiophen-2-yl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(3-chloro-7-nitro-benzothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(3-chloro-7-nitro-1-benzothiophen-2-yl)-oxomethyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(3-chloro-7-nitro-benzothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C22H22ClN4O5S+ MolecularWeight: 489.95188

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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=C(S3)C(=CC=C4)[N+](=O)[O-])Cl

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=C(C4=C(S3)C(=CC=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C22H21ClN4O5S/c1-25-8-10-26(11-9-25)16-7-6-13(22(29)32-2)12-15(16)24-21(28)20-18(23)14-4-3-5-17(27(30)31)19(14)33-20/h3-7,12H,8-11H2,1-2H3,(H,24,28)/p+1