2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one

C24H20F2N2O3S2 — CID 112803030

IUPAC2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
SMILESCc1cccc(C)c1-n1c(SCc2ccc(S(=O)(=O)C(F)F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H20F2N2O3S2/c1-15-6-5-7-16(2)21(15)28-22(29)19-8-3-4-9-20(19)27-24(28)32-14-17-10-12-18(13-11-17)33(30,31)23(25)26/h3-13,23H,14H2,1-2H3
InChIKeyWMEHWAVYQLPXCY-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.29
Rot. Bonds6

About 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one

2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one (PubChem CID 112803030) has the molecular formula C24H20F2N2O3S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
PubChem CID112803030
Molecular FormulaC24H20F2N2O3S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Name2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
SMILESCc1cccc(C)c1-n1c(SCc2ccc(S(=O)(=O)C(F)F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H20F2N2O3S2/c1-15-6-5-7-16(2)21(15)28-22(29)19-8-3-4-9-20(19)27-24(28)32-14-17-10-12-18(13-11-17)33(30,31)23(25)26/h3-13,23H,14H2,1-2H3
InChIKeyWMEHWAVYQLPXCY-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-(2,4-dimethylphenyl)quinazolin-4-one
CID 112802932
5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 112807755
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8524705
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42971013
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
CID 60517059
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
CID 24651629
2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
CID 99800765
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 7501248

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one (CID 112803030) is 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one is Cc1cccc(C)c1-n1c(SCc2ccc(S(=O)(=O)C(F)F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one?
The InChIKey is WMEHWAVYQLPXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3S2/c1-15-6-5-7-16(2)21(15)28-22(29)19-8-3-4-9-20(19)27-24(28)32-14-17-10-12-18(13-11-17)33(30,31)23(25)26/h3-13,23H,14H2,1-2H3.
What are the key properties of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one?
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-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-(2,6-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 112803030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).