3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one

C21H18F2N2O3S — CID 7222179

IUPAC3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
SMILESO=C1CCCC[C@@H]1Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H18F2N2O3S/c22-20(23)28-14-11-9-13(10-12-14)25-19(27)15-5-1-2-6-16(15)24-21(25)29-18-8-4-3-7-17(18)26/h1-2,5-6,9-12,18,20H,3-4,7-8H2/t18-/m0/s1
InChIKeyCVFMPUYIKIWWPX-SFHVURJKSA-N
MW416.45 g/mol
LogP4.59
Rot. Bonds5

About 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one

3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one (PubChem CID 7222179) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
PubChem CID7222179
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
SMILESO=C1CCCC[C@@H]1Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H18F2N2O3S/c22-20(23)28-14-11-9-13(10-12-14)25-19(27)15-5-1-2-6-16(15)24-21(25)29-18-8-4-3-7-17(18)26/h1-2,5-6,9-12,18,20H,3-4,7-8H2/t18-/m0/s1
InChIKeyCVFMPUYIKIWWPX-SFHVURJKSA-N
XLogP4.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 8858191
3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
CID 3257790
3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2478016
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607656
3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one
CID 7503607
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one
CID 3903373
(3R)-1-(4-methoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1332861
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 4815300
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911208
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911209
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2607673

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one (CID 7222179) is 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one is O=C1CCCC[C@@H]1Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
The InChIKey is CVFMPUYIKIWWPX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c22-20(23)28-14-11-9-13(10-12-14)25-19(27)15-5-1-2-6-16(15)24-21(25)29-18-8-4-3-7-17(18)26/h1-2,5-6,9-12,18,20H,3-4,7-8H2/t18-/m0/s1.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one has a molecular weight of 416.45 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 7222179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).