3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

C24H19F3N2O3S — CID 51365500

IUPAC3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(OC)c(-n2c(SCc3ccccc3C(F)(F)F)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H19F3N2O3S/c1-31-16-11-12-21(32-2)20(13-16)29-22(30)17-8-4-6-10-19(17)28-23(29)33-14-15-7-3-5-9-18(15)24(25,26)27/h3-13H,14H2,1-2H3
InChIKeyBSRAAALARUTHSM-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.71
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 51365500) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID51365500
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(OC)c(-n2c(SCc3ccccc3C(F)(F)F)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H19F3N2O3S/c1-31-16-11-12-21(32-2)20(13-16)29-22(30)17-8-4-6-10-19(17)28-23(29)33-14-15-7-3-5-9-18(15)24(25,26)27/h3-13H,14H2,1-2H3
InChIKeyBSRAAALARUTHSM-UHFFFAOYSA-N
XLogP5.71
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365479
methyl 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4826303
2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
CID 51365494
3-(2-methoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 3968928
3-(2,5-dimethoxyphenyl)-2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2559699
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-methylquinazolin-4-one
CID 34436853
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 42805887
2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 2495997

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (CID 51365500) is 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is COc1ccc(OC)c(-n2c(SCc3ccccc3C(F)(F)F)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is BSRAAALARUTHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-31-16-11-12-21(32-2)20(13-16)29-22(30)17-8-4-6-10-19(17)28-23(29)33-14-15-7-3-5-9-18(15)24(25,26)27/h3-13H,14H2,1-2H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 472.49 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 51365500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).