methyl 2-[[2-(phenylmethylsulfanyl)ethanoylamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[[2-(phenylmethylsulfanyl)ethanoylamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[(2-benzylsulfanylacetyl)amino]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[1-oxo-2-(phenylmethylthio)ethyl]hydrazo]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[(2-benzylsulfanylacetyl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[[2-(benzylthio)acetyl]amino]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C20H23N3O3S3 MolecularWeight: 449.60992

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NNC(=O)CSCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NNC(=O)CSCC3=CC=CC=C3

InChI

InChI=1S/C20H23N3O3S3/c1-26-19(25)17-14-9-5-6-10-15(14)29-18(17)21-20(27)23-22-16(24)12-28-11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,22,24)(H2,21,23,27)