methyl 6-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[4-(1-adamantylsulfamoyl)anilino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[[4-(1-adamantylsulfamoyl)phenyl]thiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C27H28ClN3O4S3 MolecularWeight: 590.17692

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)NC45CC6CC(C4)CC(C6)C5)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)NC45CC6CC(C4)CC(C6)C5)Cl

InChI

InChI=1S/C27H28ClN3O4S3/c1-35-25(32)24-23(28)21-7-4-19(11-22(21)37-24)30-26(36)29-18-2-5-20(6-3-18)38(33,34)31-27-12-15-8-16(13-27)10-17(9-15)14-27/h2-7,11,15-17,31H,8-10,12-14H2,1H3,(H2,29,30,36)