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

C23H17F3N2OS — CID 2392049

IUPAC3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H17F3N2OS/c1-15-7-2-5-12-20(15)28-21(29)18-10-3-4-11-19(18)27-22(28)30-14-16-8-6-9-17(13-16)23(24,25)26/h2-13H,14H2,1H3
InChIKeyVLMRSZABFRXJBF-UHFFFAOYSA-N
MW426.46 g/mol
LogP6.01
Rot. Bonds4

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

3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 2392049) has the molecular formula C23H17F3N2OS and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID2392049
Molecular FormulaC23H17F3N2OS
Molecular Weight426.46 g/mol
Exact Mass426.10
IUPAC Name3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H17F3N2OS/c1-15-7-2-5-12-20(15)28-21(29)18-10-3-4-11-19(18)27-22(28)30-14-16-8-6-9-17(13-16)23(24,25)26/h2-13H,14H2,1H3
InChIKeyVLMRSZABFRXJBF-UHFFFAOYSA-N
XLogP6.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 56.01
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-(2-methylphenyl)quinazolin-4-one
CID 3492101
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 6624310
2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
CID 99800765
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8873721
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one
CID 4848338
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483
3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2360366
3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365479

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (CID 2392049) is 3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is Cc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is VLMRSZABFRXJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2OS/c1-15-7-2-5-12-20(15)28-21(29)18-10-3-4-11-19(18)27-22(28)30-14-16-8-6-9-17(13-16)23(24,25)26/h2-13H,14H2,1H3.
What are the key properties of 3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 426.46 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2392049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).