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

C25H19FN4O4S — CID 27445068

IUPAC2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESCOc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)n2)c1OC
InChIInChI=1S/C25H19FN4O4S/c1-32-20-9-5-7-18(22(20)33-2)23-28-21(34-29-23)14-35-25-27-19-8-4-3-6-17(19)24(31)30(25)16-12-10-15(26)11-13-16/h3-13H,14H2,1-2H3
InChIKeyRWIBIDSPGKVDTG-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.88
Rot. Bonds7

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

2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (PubChem CID 27445068) has the molecular formula C25H19FN4O4S and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
PubChem CID27445068
Molecular FormulaC25H19FN4O4S
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC Name2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESCOc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)n2)c1OC
InChIInChI=1S/C25H19FN4O4S/c1-32-20-9-5-7-18(22(20)33-2)23-28-21(34-29-23)14-35-25-27-19-8-4-3-6-17(19)24(31)30(25)16-12-10-15(26)11-13-16/h3-13H,14H2,1-2H3
InChIKeyRWIBIDSPGKVDTG-UHFFFAOYSA-N
XLogP4.88
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
3-(3-fluoro-4-methylphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24522638
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920902
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921118
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147414
3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 112809502
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41429747

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (CID 27445068) is 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is COc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)n2)c1OC.
What is the InChIKey of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is RWIBIDSPGKVDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O4S/c1-32-20-9-5-7-18(22(20)33-2)23-28-21(34-29-23)14-35-25-27-19-8-4-3-6-17(19)24(31)30(25)16-12-10-15(26)11-13-16/h3-13H,14H2,1-2H3.
What are the key properties of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 490.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 27445068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).