3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one

C16H12F2N2OS — CID 122698179

IUPAC3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C16H12F2N2OS/c1-2-22-16-19-13-9-4-3-6-10(13)15(21)20(16)14-11(17)7-5-8-12(14)18/h3-9H,2H2,1H3
InChIKeyWUDHALGNIBASME-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.78
Rot. Bonds3

About 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one

3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one (PubChem CID 122698179) has the molecular formula C16H12F2N2OS and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one
PubChem CID122698179
Molecular FormulaC16H12F2N2OS
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C16H12F2N2OS/c1-2-22-16-19-13-9-4-3-6-10(13)15(21)20(16)14-11(17)7-5-8-12(14)18/h3-9H,2H2,1H3
InChIKeyWUDHALGNIBASME-UHFFFAOYSA-N
XLogP3.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one?
The IUPAC name of 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one (CID 122698179) is 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one is CCSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one?
The InChIKey is WUDHALGNIBASME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2OS/c1-2-22-16-19-13-9-4-3-6-10(13)15(21)20(16)14-11(17)7-5-8-12(14)18/h3-9H,2H2,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one?
3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one has a molecular weight of 318.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-2-ethylsulfanylquinazolin-4-one is sourced from PubChem (CID 122698179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).