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

Systemtic Name: methyl 3-chloranyl-6-[(4-methylsulfonylpiperazin-1-yl)carbothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[(4-methylsulfonyl-1-piperazinyl)-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[(4-mesylpiperazine-1-carbothioyl)amino]benzothiophene-2-carboxylic acid methyl ester Formula: C16H18ClN3O4S3 MolecularWeight: 447.97982

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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)S(=O)(=O)C)Cl

Isomeric SMILES

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

InChI

InChI=1S/C16H18ClN3O4S3/c1-24-15(21)14-13(17)11-4-3-10(9-12(11)26-14)18-16(25)19-5-7-20(8-6-19)27(2,22)23/h3-4,9H,5-8H2,1-2H3,(H,18,25)