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

Systemtic Name: ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]carbamothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C30H29N3O4S3 MolecularWeight: 591.76396

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C30H29N3O4S3/c1-3-37-29(34)27-26(22-10-5-4-6-11-22)20(2)39-28(27)32-30(38)31-24-13-15-25(16-14-24)40(35,36)33-18-17-21-9-7-8-12-23(21)19-33/h4-16H,3,17-19H2,1-2H3,(H2,31,32,38)