methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C29H27N3O4S3 MolecularWeight: 577.73738

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C29H27N3O4S3/c1-36-28(33)26-18-24(17-20-7-3-2-4-8-20)38-27(26)31-29(37)30-23-11-13-25(14-12-23)39(34,35)32-16-15-21-9-5-6-10-22(21)19-32/h2-14,18H,15-17,19H2,1H3,(H2,30,31,37)