2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one

C21H13F3N2OS — CID 51365622

IUPAC2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc(F)cc(F)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H13F3N2OS/c22-14-5-7-17(8-6-14)26-20(27)18-3-1-2-4-19(18)25-21(26)28-12-13-9-15(23)11-16(24)10-13/h1-11H,12H2
InChIKeyUMCXNSPMAJXCTH-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.10
Rot. Bonds4

About 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one

2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (PubChem CID 51365622) has the molecular formula C21H13F3N2OS and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
PubChem CID51365622
Molecular FormulaC21H13F3N2OS
Molecular Weight398.41 g/mol
Exact Mass398.07
IUPAC Name2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc(F)cc(F)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H13F3N2OS/c22-14-5-7-17(8-6-14)26-20(27)18-3-1-2-4-19(18)25-21(26)28-12-13-9-15(23)11-16(24)10-13/h1-11H,12H2
InChIKeyUMCXNSPMAJXCTH-UHFFFAOYSA-N
XLogP5.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
3-(4-fluorophenyl)-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 112779520
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (CID 51365622) is 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2cc(F)cc(F)c2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is UMCXNSPMAJXCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2OS/c22-14-5-7-17(8-6-14)26-20(27)18-3-1-2-4-19(18)25-21(26)28-12-13-9-15(23)11-16(24)10-13/h1-11H,12H2.
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 398.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 51365622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).