[(1S)-1-(5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-azanyl-3-nitro-benzoate

Systemtic Name: [(1S)-1-(5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-azanyl-3-nitro-benzoate Openeye Name: [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] ester IUPAC Name: [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [(1S)-1-(4-keto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] ester Formula: C17H16N4O5S MolecularWeight: 388.39774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=O)NC(=N2)C(C)OC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(SC2=C1C(=O)NC(=N2)[C@H](C)OC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-])C

InChI

InChI=1S/C17H16N4O5S/c1-7-9(3)27-16-13(7)15(22)19-14(20-16)8(2)26-17(23)10-4-5-11(18)12(6-10)21(24)25/h4-6,8H,18H2,1-3H3,(H,19,20,22)/t8-/m0/s1