(5-azanyl-4-cyano-2-ethoxycarbonyl-thiophen-3-yl)methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: (5-azanyl-4-cyano-2-ethoxycarbonyl-thiophen-3-yl)methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: (5-amino-4-cyano-2-ethoxycarbonyl-3-thienyl)methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (5-amino-4-cyano-2-ethoxycarbonyl-3-thiophenyl)methyl ester IUPAC Name: (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: 2-mesyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (5-amino-2-carbethoxy-4-cyano-3-thienyl)methyl ester Formula: C20H21N3O6S2 MolecularWeight: 463.52724

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)COC(=O)C2CC3=CC=CC=C3CN2S(=O)(=O)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)COC(=O)C2CC3=CC=CC=C3CN2S(=O)(=O)C

InChI

InChI=1S/C20H21N3O6S2/c1-3-28-20(25)17-15(14(9-21)18(22)30-17)11-29-19(24)16-8-12-6-4-5-7-13(12)10-23(16)31(2,26)27/h4-7,16H,3,8,10-11,22H2,1-2H3