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

C21H12F2N4O2S2 — CID 37325451

IUPAC3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2noc(-c3cccs3)n2)n1-c1ccc(F)cc1F
InChIInChI=1S/C21H12F2N4O2S2/c22-12-7-8-16(14(23)10-12)27-20(28)13-4-1-2-5-15(13)24-21(27)31-11-18-25-19(29-26-18)17-6-3-9-30-17/h1-10H,11H2
InChIKeyJSJAXSDZOBZTIE-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.07
Rot. Bonds5

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

3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 37325451) has the molecular formula C21H12F2N4O2S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
PubChem CID37325451
Molecular FormulaC21H12F2N4O2S2
Molecular Weight454.48 g/mol
Exact Mass454.04
IUPAC Name3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2noc(-c3cccs3)n2)n1-c1ccc(F)cc1F
InChIInChI=1S/C21H12F2N4O2S2/c22-12-7-8-16(14(23)10-12)27-20(28)13-4-1-2-5-15(13)24-21(27)31-11-18-25-19(29-26-18)17-6-3-9-30-17/h1-10H,11H2
InChIKeyJSJAXSDZOBZTIE-UHFFFAOYSA-N
XLogP5.07
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 38868814
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 27914582
3-(2-fluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2651780
3-butyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 37325967
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-(2-fluorophenyl)quinazolin-4-one
CID 24661588
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3931930
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 3631266
3-(2,4-difluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 9491393
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
3-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46644933
2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one
CID 7845486
3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 43047156

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one (CID 37325451) is 3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2noc(-c3cccs3)n2)n1-c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is JSJAXSDZOBZTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N4O2S2/c22-12-7-8-16(14(23)10-12)27-20(28)13-4-1-2-5-15(13)24-21(27)31-11-18-25-19(29-26-18)17-6-3-9-30-17/h1-10H,11H2.
What are the key properties of 3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one?
3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 454.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 37325451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).