methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[(4-piperonylpiperazin-4-ium-1-carbothioyl)amino]benzothiophene-2-carboxylic acid methyl ester Formula: C23H23ClN3O4S2+ MolecularWeight: 505.02942

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)Cl

InChI

InChI=1S/C23H22ClN3O4S2/c1-29-22(28)21-20(24)16-4-3-15(11-19(16)33-21)25-23(32)27-8-6-26(7-9-27)12-14-2-5-17-18(10-14)31-13-30-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,32)/p+1