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

Systemtic Name: 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one Openeye Name: 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one CAS Name: 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-3H-thieno[2,3-d]pyrimidin-4-one IUPAC Name: 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one Traditional Name: 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-3H-thieno[2,3-d]pyrimidin-4-one Formula: C21H23N3O5S2 MolecularWeight: 461.55442

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC1=C(SC2=C1C(=O)NC(=N2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C

Isomeric SMILES

CCC(C)CC1=C(SC2=C1C(=O)NC(=N2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C

InChI

InChI=1S/C21H23N3O5S2/c1-4-11(2)5-16-12(3)31-20-17(16)19(25)22-21(23-20)30-9-14-7-15(24(26)27)6-13-8-28-10-29-18(13)14/h6-7,11H,4-5,8-10H2,1-3H3,(H,22,23,25)