3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one

C25H19N5O4S — CID 39066309

About 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one

3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 39066309) has the molecular formula C25H19N5O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
• PubChem CID: 39066309
• Molecular Formula: C25H19N5O4S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.12
• IUPAC Name: 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
• SMILES: Cc1ccc(C)c(-n2c(SCc3nc(-c4cccc([N+](=O)[O-])c4)no3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C25H19N5O4S/c1-15-10-11-16(2)21(12-15)29-24(31)19-8-3-4-9-20(19)26-25(29)35-14-22-27-23(28-34-22)17-6-5-7-18(13-17)30(32)33/h3-13H,14H2,1-2H3
• InChIKey: XNCLMCDIDATWPD-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 116.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?

The IUPAC name of 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (CID 39066309) is 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.

What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?

The canonical SMILES for 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is Cc1ccc(C)c(-n2c(SCc3nc(-c4cccc([N+](=O)[O-])c4)no3)nc3ccccc3c2=O)c1.

What is the InChIKey of 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?

The InChIKey is XNCLMCDIDATWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4S/c1-15-10-11-16(2)21(12-15)29-24(31)19-8-3-4-9-20(19)26-25(29)35-14-22-27-23(28-34-22)17-6-5-7-18(13-17)30(32)33/h3-13H,14H2,1-2H3.

What are the key properties of 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?

3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 485.53 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 39066309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).