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

Systemtic Name: ethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]carbonylamino]-3-methyl-4-thiocyanato-thiophene-2-carboxylate Openeye Name: ethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methyl-4-thiocyanato-thiophene-2-carboxylate CAS Name: 5-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-oxomethyl]amino]-3-methyl-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate Traditional Name: 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methyl-4-thiocyanato-thiophene-2-carboxylic acid ethyl ester Formula: C25H23N3O5S3 MolecularWeight: 541.66222

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)SC#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)SC#N)C

InChI

InChI=1S/C25H23N3O5S3/c1-3-33-25(30)22-16(2)21(34-15-26)24(35-22)27-23(29)18-8-10-20(11-9-18)36(31,32)28-13-12-17-6-4-5-7-19(17)14-28/h4-11H,3,12-14H2,1-2H3,(H,27,29)