3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

C23H16F4N2OS — CID 3609799

IUPAC3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H16F4N2OS/c24-18-10-8-15(9-11-18)13-29-21(30)19-6-1-2-7-20(19)28-22(29)31-14-16-4-3-5-17(12-16)23(25,26)27/h1-12H,13-14H2
InChIKeyZSPRAZKCGOGCBK-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.89
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 3609799) has the molecular formula C23H16F4N2OS and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID3609799
Molecular FormulaC23H16F4N2OS
Molecular Weight444.45 g/mol
Exact Mass444.09
IUPAC Name3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H16F4N2OS/c24-18-10-8-15(9-11-18)13-29-21(30)19-6-1-2-7-20(19)28-22(29)31-14-16-4-3-5-17(12-16)23(25,26)27/h1-12H,13-14H2
InChIKeyZSPRAZKCGOGCBK-UHFFFAOYSA-N
XLogP5.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 53366632
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908726
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (CID 3609799) is 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is ZSPRAZKCGOGCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2OS/c24-18-10-8-15(9-11-18)13-29-21(30)19-6-1-2-7-20(19)28-22(29)31-14-16-4-3-5-17(12-16)23(25,26)27/h1-12H,13-14H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 444.45 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 3609799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).