2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one

C24H20F2N2O3S2 — CID 112802932

IUPAC2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(S(=O)(=O)C(F)F)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C24H20F2N2O3S2/c1-15-7-12-21(16(2)13-15)28-22(29)19-5-3-4-6-20(19)27-24(28)32-14-17-8-10-18(11-9-17)33(30,31)23(25)26/h3-13,23H,14H2,1-2H3
InChIKeyUWNZNENLUKOZOW-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.29
Rot. Bonds6

About 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one

2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one (PubChem CID 112802932) has the molecular formula C24H20F2N2O3S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
PubChem CID112802932
Molecular FormulaC24H20F2N2O3S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Name2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(S(=O)(=O)C(F)F)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C24H20F2N2O3S2/c1-15-7-12-21(16(2)13-15)28-22(29)19-5-3-4-6-20(19)27-24(28)32-14-17-8-10-18(11-9-17)33(30,31)23(25)26/h3-13,23H,14H2,1-2H3
InChIKeyUWNZNENLUKOZOW-UHFFFAOYSA-N
XLogP5.29
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
CID 112803030
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 112807755
4-[[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 27356270
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one (CID 112802932) is 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCc3ccc(S(=O)(=O)C(F)F)cc3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
The InChIKey is UWNZNENLUKOZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3S2/c1-15-7-12-21(16(2)13-15)28-22(29)19-5-3-4-6-20(19)27-24(28)32-14-17-8-10-18(11-9-17)33(30,31)23(25)26/h3-13,23H,14H2,1-2H3.
What are the key properties of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one has a molecular weight of 486.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 112802932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).