3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one

C18H15F3N2O2S — CID 90305850

IUPAC3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one
SMILESCc1cc(F)c(-n2cnc3ccccc3c2=O)cc1[S@@](=O)CC(C)(F)F
InChIInChI=1S/C18H15F3N2O2S/c1-11-7-13(19)15(8-16(11)26(25)9-18(2,20)21)23-10-22-14-6-4-3-5-12(14)17(23)24/h3-8,10H,9H2,1-2H3/t26-/m0/s1
InChIKeyJVSCAERTSBUGQV-SANMLTNESA-N
MW380.39 g/mol
LogP3.60
Rot. Bonds4

About 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one

3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one (PubChem CID 90305850) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one
PubChem CID90305850
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one
SMILESCc1cc(F)c(-n2cnc3ccccc3c2=O)cc1[S@@](=O)CC(C)(F)F
InChIInChI=1S/C18H15F3N2O2S/c1-11-7-13(19)15(8-16(11)26(25)9-18(2,20)21)23-10-22-14-6-4-3-5-12(14)17(23)24/h3-8,10H,9H2,1-2H3/t26-/m0/s1
InChIKeyJVSCAERTSBUGQV-SANMLTNESA-N
XLogP3.60
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one with MolForge

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Related Compounds

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one
CID 71510619
3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one
CID 3116934
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
3-(2-methoxyphenyl)quinazolin-4-one
CID 823516
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one
CID 118366791
3-(2-methyltetrazol-5-yl)quinazolin-4-one
CID 14022304
3-(2,2-dihydroxypropyl)quinazolin-4-one
CID 142014716
3-thiophen-2-ylquinazolin-4-one
CID 14492504
2-fluoro-3-phenylquinazolin-4-one;3-phenylquinazolin-4-one
CID 118168715
3-(4-oxoquinazolin-3-yl)benzoic acid
CID 7749421
3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 7719422
5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 91126361

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one?
The IUPAC name of 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one (CID 90305850) is 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one.
What is the SMILES notation for 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one?
The canonical SMILES for 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one is Cc1cc(F)c(-n2cnc3ccccc3c2=O)cc1[S@@](=O)CC(C)(F)F.
What is the InChIKey of 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one?
The InChIKey is JVSCAERTSBUGQV-SANMLTNESA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c1-11-7-13(19)15(8-16(11)26(25)9-18(2,20)21)23-10-22-14-6-4-3-5-12(14)17(23)24/h3-8,10H,9H2,1-2H3/t26-/m0/s1.
What are the key properties of 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one?
3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one has a molecular weight of 380.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one is sourced from PubChem (CID 90305850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).