5-nitro-2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)ethenyl]quinoline

Systemtic Name: 5-nitro-2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)ethenyl]quinoline Openeye Name: 5-nitro-2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)vinyl]quinoline CAS Name: 5-nitro-2-[(E)-2-[3-nitro-4-(2-pyrimidinylthio)phenyl]ethenyl]quinoline IUPAC Name: 5-nitro-2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]quinoline Traditional Name: 5-nitro-2-[(E)-2-[3-nitro-4-(2-pyrimidylthio)phenyl]vinyl]quinoline Formula: C21H13N5O4S MolecularWeight: 431.42402

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=CC(=N2)C=CC3=CC(=C(C=C3)SC4=NC=CC=N4)[N+](=O)[O-])C(=C1)[N+](=O)[O-]

Isomeric SMILES

C1=CC2=C(C=CC(=N2)/C=C/C3=CC(=C(C=C3)SC4=NC=CC=N4)[N+](=O)[O-])C(=C1)[N+](=O)[O-]

InChI

InChI=1S/C21H13N5O4S/c27-25(28)18-4-1-3-17-16(18)9-8-15(24-17)7-5-14-6-10-20(19(13-14)26(29)30)31-21-22-11-2-12-23-21/h1-13H/b7-5+