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

Systemtic Name: methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(1-adamantylsulfamoyl)anilino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[4-(1-adamantylsulfamoyl)phenyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C27H33N3O4S3 MolecularWeight: 559.76362

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)NC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)NC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H33N3O4S3/c1-34-25(31)23-21-4-2-3-5-22(21)36-24(23)29-26(35)28-19-6-8-20(9-7-19)37(32,33)30-27-13-16-10-17(14-27)12-18(11-16)15-27/h6-9,16-18,30H,2-5,10-15H2,1H3,(H2,28,29,35)