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

C22H15FN4O2S2 — CID 17411915

IUPAC3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1nnc(-c2cccs2)o1
InChIInChI=1S/C22H15FN4O2S2/c1-13(19-25-26-20(29-19)18-11-6-12-30-18)31-22-24-16-9-4-2-7-14(16)21(28)27(22)17-10-5-3-8-15(17)23/h2-13H,1H3
InChIKeyUBMKAWNAMJKNFO-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.49
Rot. Bonds5

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

3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 17411915) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID17411915
Molecular FormulaC22H15FN4O2S2
Molecular Weight450.52 g/mol
Exact Mass450.06
IUPAC Name3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1nnc(-c2cccs2)o1
InChIInChI=1S/C22H15FN4O2S2/c1-13(19-25-26-20(29-19)18-11-6-12-30-18)31-22-24-16-9-4-2-7-14(16)21(28)27(22)17-10-5-3-8-15(17)23/h2-13H,1H3
InChIKeyUBMKAWNAMJKNFO-UHFFFAOYSA-N
XLogP5.49
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one (CID 17411915) is 3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one is CC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1nnc(-c2cccs2)o1.
What is the InChIKey of 3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is UBMKAWNAMJKNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c1-13(19-25-26-20(29-19)18-11-6-12-30-18)31-22-24-16-9-4-2-7-14(16)21(28)27(22)17-10-5-3-8-15(17)23/h2-13H,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 450.52 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 17411915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).