3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one Openeye Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one CAS Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-nitrophenyl)methylthio]-4-thieno[3,2-d]pyrimidinone IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one Traditional Name: 2-[(4-nitrobenzyl)thio]-3-piperonyl-thieno[3,2-d]pyrimidin-4-one Formula: C21H15N3O5S2 MolecularWeight: 453.4909

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CN3C(=O)C4=C(C=CS4)N=C3SCC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CN3C(=O)C4=C(C=CS4)N=C3SCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

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