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

C22H15FN4O2S2 — CID 27567876

IUPAC3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3cccs3)no2)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H15FN4O2S2/c23-15-9-7-14(8-10-15)12-27-21(28)16-4-1-2-5-17(16)24-22(27)31-13-19-25-20(26-29-19)18-6-3-11-30-18/h1-11H,12-13H2
InChIKeyLMAIDABYUPQLLX-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.99
Rot. Bonds6

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

3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 27567876) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID27567876
Molecular FormulaC22H15FN4O2S2
Molecular Weight450.52 g/mol
Exact Mass450.06
IUPAC Name3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3cccs3)no2)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H15FN4O2S2/c23-15-9-7-14(8-10-15)12-27-21(28)16-4-1-2-5-17(16)24-22(27)31-13-19-25-20(26-29-19)18-6-3-11-30-18/h1-11H,12-13H2
InChIKeyLMAIDABYUPQLLX-UHFFFAOYSA-N
XLogP4.99
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 27567876) is 3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2nc(-c3cccs3)no2)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is LMAIDABYUPQLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c23-15-9-7-14(8-10-15)12-27-21(28)16-4-1-2-5-17(16)24-22(27)31-13-19-25-20(26-29-19)18-6-3-11-30-18/h1-11H,12-13H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 450.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 27567876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).