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

C21H18N4O5S — CID 45498668

IUPAC6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCCOc1ccccc1-c1noc(CSc2nc3cc4c(cc3c(=O)n2C)OCO4)n1
InChIInChI=1S/C21H18N4O5S/c1-3-27-15-7-5-4-6-12(15)19-23-18(30-24-19)10-31-21-22-14-9-17-16(28-11-29-17)8-13(14)20(26)25(21)2/h4-9H,3,10-11H2,1-2H3
InChIKeyXAMNPIXHUYEKTD-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.40
Rot. Bonds6

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

6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 45498668) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID45498668
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCCOc1ccccc1-c1noc(CSc2nc3cc4c(cc3c(=O)n2C)OCO4)n1
InChIInChI=1S/C21H18N4O5S/c1-3-27-15-7-5-4-6-12(15)19-23-18(30-24-19)10-31-21-22-14-9-17-16(28-11-29-17)8-13(14)20(26)25(21)2/h4-9H,3,10-11H2,1-2H3
InChIKeyXAMNPIXHUYEKTD-UHFFFAOYSA-N
XLogP3.40
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 45498668) is 6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one is CCOc1ccccc1-c1noc(CSc2nc3cc4c(cc3c(=O)n2C)OCO4)n1.
What is the InChIKey of 6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is XAMNPIXHUYEKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-3-27-15-7-5-4-6-12(15)19-23-18(30-24-19)10-31-21-22-14-9-17-16(28-11-29-17)8-13(14)20(26)25(21)2/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 438.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 45498668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).