methyl 2-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: methyl 2-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: methyl 2-[(4-morpholinosulfonylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: 2-[[4-(4-morpholinylsulfonyl)anilino]-sulfanylidenemethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: 2-[(4-morpholinosulfonylphenyl)thiocarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester Formula: C22H25N3O5S2 MolecularWeight: 475.581

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC2=CC=CC=C2CN1C(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4

Isomeric SMILES

COC(=O)C1CC2=CC=CC=C2CN1C(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4

InChI

InChI=1S/C22H25N3O5S2/c1-29-21(26)20-14-16-4-2-3-5-17(16)15-25(20)22(31)23-18-6-8-19(9-7-18)32(27,28)24-10-12-30-13-11-24/h2-9,20H,10-15H2,1H3,(H,23,31)