2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

C19H18F2N2OS — CID 51365372

IUPAC2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCc2cc(F)cc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H18F2N2OS/c1-12(2)10-23-18(24)16-5-3-4-6-17(16)22-19(23)25-11-13-7-14(20)9-15(21)8-13/h3-9,12H,10-11H2,1-2H3
InChIKeyBODKKPSHEBYAJJ-UHFFFAOYSA-N
MW360.43 g/mol
LogP4.62
Rot. Bonds5

About 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 51365372) has the molecular formula C19H18F2N2OS and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
PubChem CID51365372
Molecular FormulaC19H18F2N2OS
Molecular Weight360.43 g/mol
Exact Mass360.11
IUPAC Name2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCc2cc(F)cc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H18F2N2OS/c1-12(2)10-23-18(24)16-5-3-4-6-17(16)22-19(23)25-11-13-7-14(20)9-15(21)8-13/h3-9,12H,10-11H2,1-2H3
InChIKeyBODKKPSHEBYAJJ-UHFFFAOYSA-N
XLogP4.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one
CID 51365359
N-[(3-fluorophenyl)methyl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360834
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]quinazolin-4-one
CID 51365371
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921099
2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 2403457
N,N-diethyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432178
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
N-[(2S)-3-methylbutan-2-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7456164
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4004415
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (CID 51365372) is 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(SCc2cc(F)cc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is BODKKPSHEBYAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2OS/c1-12(2)10-23-18(24)16-5-3-4-6-17(16)22-19(23)25-11-13-7-14(20)9-15(21)8-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 360.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 51365372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).