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

C23H20N4O6S — CID 45498709

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

7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 45498709) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is 7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

• Compound Name: 7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
• PubChem CID: 45498709
• Molecular Formula: C23H20N4O6S
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.11
• IUPAC Name: 7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
• SMILES: COc1cc(OC)cc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C3CC3)OCO5)n2)c1
• InChI: InChI=1S/C23H20N4O6S/c1-29-14-5-12(6-15(7-14)30-2)21-25-20(33-26-21)10-34-23-24-17-9-19-18(31-11-32-19)8-16(17)22(28)27(23)13-3-4-13/h5-9,13H,3-4,10-11H2,1-2H3
• InChIKey: GBAGAUIKLOWCLH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 110.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 45498709) is 7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

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

The canonical SMILES for 7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is COc1cc(OC)cc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C3CC3)OCO5)n2)c1.

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

The InChIKey is GBAGAUIKLOWCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-29-14-5-12(6-15(7-14)30-2)21-25-20(33-26-21)10-34-23-24-17-9-19-18(31-11-32-19)8-16(17)22(28)27(23)13-3-4-13/h5-9,13H,3-4,10-11H2,1-2H3.

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

7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 480.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 45498709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).