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

C23H14F2N4O2S — CID 2997796

IUPAC3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1F
InChIInChI=1S/C23H14F2N4O2S/c24-15-10-11-19(17(25)12-15)29-22(30)16-8-4-5-9-18(16)26-23(29)32-13-20-27-28-21(31-20)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyHTLOASBYCXEVBP-UHFFFAOYSA-N
MW448.45 g/mol
LogP5.01
Rot. Bonds5

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

3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2997796) has the molecular formula C23H14F2N4O2S and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2997796
Molecular FormulaC23H14F2N4O2S
Molecular Weight448.45 g/mol
Exact Mass448.08
IUPAC Name3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1F
InChIInChI=1S/C23H14F2N4O2S/c24-15-10-11-19(17(25)12-15)29-22(30)16-8-4-5-9-18(16)26-23(29)32-13-20-27-28-21(31-20)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyHTLOASBYCXEVBP-UHFFFAOYSA-N
XLogP5.01
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (CID 2997796) is 3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is HTLOASBYCXEVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N4O2S/c24-15-10-11-19(17(25)12-15)29-22(30)16-8-4-5-9-18(16)26-23(29)32-13-20-27-28-21(31-20)14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 448.45 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2997796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).