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

C25H20N4O3S — CID 43047156

IUPAC3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCc2noc(-c3ccc(C)cc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C25H20N4O3S/c1-16-11-13-17(14-12-16)23-27-22(28-32-23)15-33-25-26-19-8-4-3-7-18(19)24(30)29(25)20-9-5-6-10-21(20)31-2/h3-14H,15H2,1-2H3
InChIKeyLIHOJWMKDRIIFG-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.05
Rot. Bonds6

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

3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 43047156) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
PubChem CID43047156
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCc2noc(-c3ccc(C)cc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C25H20N4O3S/c1-16-11-13-17(14-12-16)23-27-22(28-32-23)15-33-25-26-19-8-4-3-7-18(19)24(30)29(25)20-9-5-6-10-21(20)31-2/h3-14H,15H2,1-2H3
InChIKeyLIHOJWMKDRIIFG-UHFFFAOYSA-N
XLogP5.05
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(2-methoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 3968928
3-(2-methoxy-5-methylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147411
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 36682447
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one
CID 4809800
2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
ethyl N-[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7456479
4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 5138655
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-(2-fluorophenyl)quinazolin-4-one
CID 24661588
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
3-(2-methoxyphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 9360924

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one (CID 43047156) is 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one is COc1ccccc1-n1c(SCc2noc(-c3ccc(C)cc3)n2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is LIHOJWMKDRIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-16-11-13-17(14-12-16)23-27-22(28-32-23)15-33-25-26-19-8-4-3-7-18(19)24(30)29(25)20-9-5-6-10-21(20)31-2/h3-14H,15H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one?
3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 456.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 43047156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).