3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one

C20H18ClFN2O2S — CID 42966765

IUPAC3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCC2CCCCO2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18ClFN2O2S/c21-16-11-13(8-9-17(16)22)24-19(25)15-6-1-2-7-18(15)23-20(24)27-12-14-5-3-4-10-26-14/h1-2,6-9,11,14H,3-5,10,12H2
InChIKeyYKSHWTBZALBLOA-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.84
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one

3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 42966765) has the molecular formula C20H18ClFN2O2S and a molecular weight of 404.89 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
PubChem CID42966765
Molecular FormulaC20H18ClFN2O2S
Molecular Weight404.89 g/mol
Exact Mass404.08
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCC2CCCCO2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18ClFN2O2S/c21-16-11-13(8-9-17(16)22)24-19(25)15-6-1-2-7-18(15)23-20(24)27-12-14-5-3-4-10-26-14/h1-2,6-9,11,14H,3-5,10,12H2
InChIKeyYKSHWTBZALBLOA-UHFFFAOYSA-N
XLogP4.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-fluorophenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2606598
3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 4812088
7-chloro-3-(3-chlorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601292
3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 5211736
3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
CID 9322861
3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054654
3-(4-ethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 7821490
3-(2-methoxyphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 9360924
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27908748
3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7191427
3-[(2-chlorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054679

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one (CID 42966765) is 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one is O=c1c2ccccc2nc(SCC2CCCCO2)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is YKSHWTBZALBLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2S/c21-16-11-13(8-9-17(16)22)24-19(25)15-6-1-2-7-18(15)23-20(24)27-12-14-5-3-4-10-26-14/h1-2,6-9,11,14H,3-5,10,12H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 404.89 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 42966765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).