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

C26H20N4O4S — CID 27558291

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1CCc1ccccc1
InChIInChI=1S/C26H20N4O4S/c31-25-19-8-4-5-9-20(19)27-26(30(25)13-12-17-6-2-1-3-7-17)35-15-23-28-24(29-34-23)18-10-11-21-22(14-18)33-16-32-21/h1-11,14H,12-13,15-16H2
InChIKeyQVWGRTSSAMAPPY-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.71
Rot. Bonds7

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

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one (PubChem CID 27558291) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
PubChem CID27558291
Molecular FormulaC26H20N4O4S
Molecular Weight484.54 g/mol
Exact Mass484.12
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1CCc1ccccc1
InChIInChI=1S/C26H20N4O4S/c31-25-19-8-4-5-9-20(19)27-26(30(25)13-12-17-6-2-1-3-7-17)35-15-23-28-24(29-34-23)18-10-11-21-22(14-18)33-16-32-21/h1-11,14H,12-13,15-16H2
InChIKeyQVWGRTSSAMAPPY-UHFFFAOYSA-N
XLogP4.71
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one (CID 27558291) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1CCc1ccccc1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
The InChIKey is QVWGRTSSAMAPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S/c31-25-19-8-4-5-9-20(19)27-26(30(25)13-12-17-6-2-1-3-7-17)35-15-23-28-24(29-34-23)18-10-11-21-22(14-18)33-16-32-21/h1-11,14H,12-13,15-16H2.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one has a molecular weight of 484.54 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 27558291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).