ethyl 6-methyl-4-(3-nitrophenyl)-2-(phenylmethylsulfanyl)-1,4-dihydropyrimidine-5-carboxylate

Systemtic Name: ethyl 6-methyl-4-(3-nitrophenyl)-2-(phenylmethylsulfanyl)-1,4-dihydropyrimidine-5-carboxylate Openeye Name: ethyl 2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate CAS Name: 6-methyl-4-(3-nitrophenyl)-2-(phenylmethylthio)-1,4-dihydropyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl 2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate Traditional Name: 2-(benzylthio)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylic acid ethyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=NC1C2=CC(=CC=C2)[N+](=O)[O-])SCC3=CC=CC=C3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=NC1C2=CC(=CC=C2)[N+](=O)[O-])SCC3=CC=CC=C3)C

InChI

InChI=1S/C21H21N3O4S/c1-3-28-20(25)18-14(2)22-21(29-13-15-8-5-4-6-9-15)23-19(18)16-10-7-11-17(12-16)24(26)27/h4-12,19H,3,13H2,1-2H3,(H,22,23)