3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one

C23H18F3N3O2S — CID 52709325

IUPAC3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(OCC(F)(F)F)c2)n1Cc1cccnc1
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)15-31-18-7-3-5-16(11-18)14-32-22-28-20-9-2-1-8-19(20)21(30)29(22)13-17-6-4-10-27-12-17/h1-12H,13-15H2
InChIKeyVUDXQZHYVUFISH-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.07
Rot. Bonds7

About 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one

3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 52709325) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID52709325
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(OCC(F)(F)F)c2)n1Cc1cccnc1
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)15-31-18-7-3-5-16(11-18)14-32-22-28-20-9-2-1-8-19(20)21(30)29(22)13-17-6-4-10-27-12-17/h1-12H,13-15H2
InChIKeyVUDXQZHYVUFISH-UHFFFAOYSA-N
XLogP5.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365218
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 112820207
3-amino-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 53366599
3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 55475917

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one (CID 52709325) is 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2cccc(OCC(F)(F)F)c2)n1Cc1cccnc1.
What is the InChIKey of 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is VUDXQZHYVUFISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c24-23(25,26)15-31-18-7-3-5-16(11-18)14-32-22-28-20-9-2-1-8-19(20)21(30)29(22)13-17-6-4-10-27-12-17/h1-12H,13-15H2.
What are the key properties of 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 457.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 52709325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).