2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one

C25H20F2N2O3S — CID 2577825

IUPAC2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3cc(C)ccc3OC(F)F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H20F2N2O3S/c1-15-7-10-17(11-8-15)29-23(31)18-5-3-4-6-20(18)28-25(29)33-14-21(30)19-13-16(2)9-12-22(19)32-24(26)27/h3-13,24H,14H2,1-2H3
InChIKeyLRODZKKWQTWKPE-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.58
Rot. Bonds7

About 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one

2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 2577825) has the molecular formula C25H20F2N2O3S and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
PubChem CID2577825
Molecular FormulaC25H20F2N2O3S
Molecular Weight466.51 g/mol
Exact Mass466.12
IUPAC Name2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3cc(C)ccc3OC(F)F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H20F2N2O3S/c1-15-7-10-17(11-8-15)29-23(31)18-5-3-4-6-20(18)28-25(29)33-14-21(30)19-13-16(2)9-12-22(19)32-24(26)27/h3-13,24H,14H2,1-2H3
InChIKeyLRODZKKWQTWKPE-UHFFFAOYSA-N
XLogP5.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one
CID 4967428
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one
CID 51693907
3-(3,4-dimethoxyphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4815113
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 2467319
3-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4796928
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 18196963
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607656
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one (CID 2577825) is 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCC(=O)c3cc(C)ccc3OC(F)F)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is LRODZKKWQTWKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3S/c1-15-7-10-17(11-8-15)29-23(31)18-5-3-4-6-20(18)28-25(29)33-14-21(30)19-13-16(2)9-12-22(19)32-24(26)27/h3-13,24H,14H2,1-2H3.
What are the key properties of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one?
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 466.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 2577825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).