3-[(4-methylphenyl)methyl]-8-nitro-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one

Systemtic Name: 3-[(4-methylphenyl)methyl]-8-nitro-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one Openeye Name: 8-nitro-2-phenacylsulfanyl-3-(p-tolylmethyl)benzothiopheno[3,2-d]pyrimidin-4-one CAS Name: 3-[(4-methylphenyl)methyl]-8-nitro-2-(phenacylthio)-[1]benzothiolo[3,2-d]pyrimidin-4-one IUPAC Name: 3-[(4-methylphenyl)methyl]-8-nitro-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one Traditional Name: 3-(4-methylbenzyl)-8-nitro-2-(phenacylthio)benzothiopheno[3,2-d]pyrimidin-4-one Formula: C26H19N3O4S2 MolecularWeight: 501.57676

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(C4=C(S3)C=CC(=C4)[N+](=O)[O-])N=C2SCC(=O)C5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(C4=C(S3)C=CC(=C4)[N+](=O)[O-])N=C2SCC(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H19N3O4S2/c1-16-7-9-17(10-8-16)14-28-25(31)24-23(20-13-19(29(32)33)11-12-22(20)35-24)27-26(28)34-15-21(30)18-5-3-2-4-6-18/h2-13H,14-15H2,1H3