3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one

C25H21F3N2OS2 — CID 4848338

IUPAC3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-n2c(SCCSc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C25H21F3N2OS2/c1-16-10-11-19(14-17(16)2)30-23(31)21-8-3-4-9-22(21)29-24(30)33-13-12-32-20-7-5-6-18(15-20)25(26,27)28/h3-11,14-15H,12-13H2,1-2H3
InChIKeyGATDFWXARSDZNH-UHFFFAOYSA-N
MW486.58 g/mol
LogP6.91
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one

3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one (PubChem CID 4848338) has the molecular formula C25H21F3N2OS2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one
PubChem CID4848338
Molecular FormulaC25H21F3N2OS2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-n2c(SCCSc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C25H21F3N2OS2/c1-16-10-11-19(14-17(16)2)30-23(31)21-8-3-4-9-22(21)29-24(30)33-13-12-32-20-7-5-6-18(15-20)25(26,27)28/h3-11,14-15H,12-13H2,1-2H3
InChIKeyGATDFWXARSDZNH-UHFFFAOYSA-N
XLogP6.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
3-(3-fluoro-4-methylphenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27927500
3-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,3-oxazolidin-2-one
CID 36515010
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 55488213
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2693493
N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 2094776
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
3-(3-chloro-4-methylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]quinazolin-4-one
CID 15707810

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one (CID 4848338) is 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one is Cc1ccc(-n2c(SCCSc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one?
The InChIKey is GATDFWXARSDZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2OS2/c1-16-10-11-19(14-17(16)2)30-23(31)21-8-3-4-9-22(21)29-24(30)33-13-12-32-20-7-5-6-18(15-20)25(26,27)28/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one?
3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one has a molecular weight of 486.58 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 4848338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).