methyl 6-[[2-[(2-bromophenyl)methylsulfanyl]ethanoylamino]carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[[2-[(2-bromophenyl)methylsulfanyl]ethanoylamino]carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[[2-[(2-bromophenyl)methylthio]-1-oxoethyl]hydrazo]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[[[2-[(2-bromobenzyl)thio]acetyl]amino]thiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C20H17BrClN3O3S3 MolecularWeight: 558.91928

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NNC(=O)CSCC3=CC=CC=C3Br)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NNC(=O)CSCC3=CC=CC=C3Br)Cl

InChI

InChI=1S/C20H17BrClN3O3S3/c1-28-19(27)18-17(22)13-7-6-12(8-15(13)31-18)23-20(29)25-24-16(26)10-30-9-11-4-2-3-5-14(11)21/h2-8H,9-10H2,1H3,(H,24,26)(H2,23,25,29)