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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(S1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)C(=O)OC)C5=CC=CC=C5

Isomeric SMILES

CC1=C(C(=C(S1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)C(=O)OC)C5=CC=CC=C5

InChI

InChI=1S/C29H27N3O4S3/c1-19-25(21-9-4-3-5-10-21)26(28(33)36-2)27(38-19)31-29(37)30-23-12-14-24(15-13-23)39(34,35)32-17-16-20-8-6-7-11-22(20)18-32/h3-15H,16-18H2,1-2H3,(H2,30,31,37)