2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Systemtic Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one Openeye Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one CAS Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one IUPAC Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one Traditional Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one Formula: C21H15N3O5S2 MolecularWeight: 453.4909

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OCO1)CSC3=NC4=C(C(=CS4)C5=CC=CC=C5)C(=O)N3)[N+](=O)[O-]

Isomeric SMILES

C1C2=CC(=CC(=C2OCO1)CSC3=NC4=C(C(=CS4)C5=CC=CC=C5)C(=O)N3)[N+](=O)[O-]

InChI

InChI=1S/C21H15N3O5S2/c25-19-17-16(12-4-2-1-3-5-12)10-30-20(17)23-21(22-19)31-9-14-7-15(24(26)27)6-13-8-28-11-29-18(13)14/h1-7,10H,8-9,11H2,(H,22,23,25)