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

C25H20N4O2S — CID 2647350

IUPAC3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCc3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H20N4O2S/c1-16-12-17(2)14-19(13-16)29-24(30)20-10-6-7-11-21(20)26-25(29)32-15-22-27-28-23(31-22)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyHOKGNVCTDVGZMJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.34
Rot. Bonds5

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

3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2647350) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2647350
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCc3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H20N4O2S/c1-16-12-17(2)14-19(13-16)29-24(30)20-10-6-7-11-21(20)26-25(29)32-15-22-27-28-23(31-22)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyHOKGNVCTDVGZMJ-UHFFFAOYSA-N
XLogP5.34
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(3,5-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602157
3-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602148
3-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 29252167
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833466
3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
CID 55384871
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18130534
3-cyclopropyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38838885
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 46664543
3-(3-methylbutyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833095
3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46791908

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (CID 2647350) is 3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is Cc1cc(C)cc(-n2c(SCc3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is HOKGNVCTDVGZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-16-12-17(2)14-19(13-16)29-24(30)20-10-6-7-11-21(20)26-25(29)32-15-22-27-28-23(31-22)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 440.53 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2647350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).