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

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one Openeye Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one CAS Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-nitrophenyl)methylthio]-4-quinazolinone IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one Traditional Name: 2-[(3-nitrobenzyl)thio]-3-piperonyl-quinazolin-4-one Formula: C23H17N3O5S MolecularWeight: 447.46318

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CN3C(=O)C4=CC=CC=C4N=C3SCC5=CC(=CC=C5)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CN3C(=O)C4=CC=CC=C4N=C3SCC5=CC(=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C23H17N3O5S/c27-22-18-6-1-2-7-19(18)24-23(32-13-16-4-3-5-17(10-16)26(28)29)25(22)12-15-8-9-20-21(11-15)31-14-30-20/h1-11H,12-14H2