6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one

C24H24N4O7S — CID 50829455

About 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one

6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 50829455) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

• Compound Name: 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
• PubChem CID: 50829455
• Molecular Formula: C24H24N4O7S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.14
• IUPAC Name: 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
• SMILES: COCCCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3
• InChI: InChI=1S/C24H24N4O7S/c1-30-6-4-5-28-23(29)17-10-19-20(34-13-33-19)11-18(17)25-24(28)36-12-21-26-22(27-35-21)14-7-15(31-2)9-16(8-14)32-3/h7-11H,4-6,12-13H2,1-3H3
• InChIKey: BUUMOTKGUTVLLA-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 119.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?

The IUPAC name of 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 50829455) is 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one.

What is the SMILES notation for 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?

The canonical SMILES for 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one is COCCCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3.

What is the InChIKey of 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?

The InChIKey is BUUMOTKGUTVLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-30-6-4-5-28-23(29)17-10-19-20(34-13-33-19)11-18(17)25-24(28)36-12-21-26-22(27-35-21)14-7-15(31-2)9-16(8-14)32-3/h7-11H,4-6,12-13H2,1-3H3.

What are the key properties of 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one?

6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 512.54 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 50829455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).