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

C23H14ClFN4O2S — CID 2111231

IUPAC3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H14ClFN4O2S/c24-17-12-15(10-11-18(17)25)29-22(30)16-8-4-5-9-19(16)26-23(29)32-13-20-27-28-21(31-20)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyCTXNSMJERZDMTO-UHFFFAOYSA-N
MW464.91 g/mol
LogP5.52
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2111231) has the molecular formula C23H14ClFN4O2S and a molecular weight of 464.91 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2111231
Molecular FormulaC23H14ClFN4O2S
Molecular Weight464.91 g/mol
Exact Mass464.05
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H14ClFN4O2S/c24-17-12-15(10-11-18(17)25)29-22(30)16-8-4-5-9-19(16)26-23(29)32-13-20-27-28-21(31-20)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyCTXNSMJERZDMTO-UHFFFAOYSA-N
XLogP5.52
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (CID 2111231) is 3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is CTXNSMJERZDMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN4O2S/c24-17-12-15(10-11-18(17)25)29-22(30)16-8-4-5-9-19(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-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 464.91 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2111231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).