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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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