methyl 3-chloranyl-6-[(4-phenylpiperazin-1-yl)carbothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[(4-phenylpiperazin-1-yl)carbothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[(4-phenylpiperazine-1-carbothioyl)amino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[(4-phenyl-1-piperazinyl)-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[(4-phenylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[(4-phenylpiperazine-1-carbothioyl)amino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H20ClN3O2S2 MolecularWeight: 445.9854

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4=CC=CC=C4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4=CC=CC=C4)Cl

InChI

InChI=1S/C21H20ClN3O2S2/c1-27-20(26)19-18(22)16-8-7-14(13-17(16)29-19)23-21(28)25-11-9-24(10-12-25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,28)