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

C25H18N4O4S — CID 42585568

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3nc(-c4ccc5c(c4)OCO5)no3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H18N4O4S/c1-15-6-9-17(10-7-15)29-24(30)18-4-2-3-5-19(18)26-25(29)34-13-22-27-23(28-33-22)16-8-11-20-21(12-16)32-14-31-20/h2-12H,13-14H2,1H3
InChIKeyCKYAXWOXHAZJTL-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.77
Rot. Bonds5

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

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 42585568) has the molecular formula C25H18N4O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
PubChem CID42585568
Molecular FormulaC25H18N4O4S
Molecular Weight470.51 g/mol
Exact Mass470.10
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3nc(-c4ccc5c(c4)OCO5)no3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H18N4O4S/c1-15-6-9-17(10-7-15)29-24(30)18-4-2-3-5-19(18)26-25(29)34-13-22-27-23(28-33-22)16-8-11-20-21(12-16)32-14-31-20/h2-12H,13-14H2,1H3
InChIKeyCKYAXWOXHAZJTL-UHFFFAOYSA-N
XLogP4.77
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.77
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-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one (CID 42585568) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCc3nc(-c4ccc5c(c4)OCO5)no3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is CKYAXWOXHAZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4S/c1-15-6-9-17(10-7-15)29-24(30)18-4-2-3-5-19(18)26-25(29)34-13-22-27-23(28-33-22)16-8-11-20-21(12-16)32-14-31-20/h2-12H,13-14H2,1H3.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 470.51 g/mol, XLogP of 4.77, 5 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-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 42585568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).