2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one

C21H14F2N2OS — CID 1041923

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2F)n1-c1ccccc1
InChIInChI=1S/C21H14F2N2OS/c22-17-10-6-11-18(23)16(17)13-27-21-24-19-12-5-4-9-15(19)20(26)25(21)14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyUWHLGHRKAZDSAJ-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.96
Rot. Bonds4

About 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one

2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 1041923) has the molecular formula C21H14F2N2OS and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID1041923
Molecular FormulaC21H14F2N2OS
Molecular Weight380.42 g/mol
Exact Mass380.08
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2F)n1-c1ccccc1
InChIInChI=1S/C21H14F2N2OS/c22-17-10-6-11-18(23)16(17)13-27-21-24-19-12-5-4-9-15(19)20(26)25(21)14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyUWHLGHRKAZDSAJ-UHFFFAOYSA-N
XLogP4.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2478016
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one (CID 1041923) is 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1-c1ccccc1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is UWHLGHRKAZDSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2OS/c22-17-10-6-11-18(23)16(17)13-27-21-24-19-12-5-4-9-15(19)20(26)25(21)14-7-2-1-3-8-14/h1-12H,13H2.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 380.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 1041923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).