(4-nitrophenyl)methyl 3-(4-acetamidopyrimidin-2-yl)sulfanyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 3-(4-acetamidopyrimidin-2-yl)sulfanyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Openeye Name: (4-nitrophenyl)methyl 3-(4-acetamidopyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate CAS Name: 3-[(4-acetamido-2-pyrimidinyl)thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 3-(4-acetamidopyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Traditional Name: 3-[(4-acetamidopyrimidin-2-yl)thio]-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrobenzyl) ester Formula: C20H17N5O6S MolecularWeight: 455.44388

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=NC(=NC=C1)SC2=C(N3C(C2)CC3=O)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC(=O)NC1=NC(=NC=C1)SC2=C(N3C(C2)CC3=O)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H17N5O6S/c1-11(26)22-16-6-7-21-20(23-16)32-15-8-14-9-17(27)24(14)18(15)19(28)31-10-12-2-4-13(5-3-12)25(29)30/h2-7,14H,8-10H2,1H3,(H,21,22,23,26)