3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one

C22H15F3N2O2S — CID 2478016

IUPAC3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2F)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H15F3N2O2S/c23-18-7-3-1-5-14(18)13-30-22-26-19-8-4-2-6-17(19)20(28)27(22)15-9-11-16(12-10-15)29-21(24)25/h1-12,21H,13H2
InChIKeyCMMMOOQDXBXJIV-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.42
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one

3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 2478016) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID2478016
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2F)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H15F3N2O2S/c23-18-7-3-1-5-14(18)13-30-22-26-19-8-4-2-6-17(19)20(28)27(22)15-9-11-16(12-10-15)29-21(24)25/h1-12,21H,13H2
InChIKeyCMMMOOQDXBXJIV-UHFFFAOYSA-N
XLogP5.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 4982606
3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one
CID 7503607
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607656
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2607673
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
2-[(2-fluorophenyl)methylsulfanyl]-6-methyl-3-phenylquinazolin-4-one
CID 175667679
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one
CID 3903373
N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42977837
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 16503956
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362433

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one (CID 2478016) is 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccccc2F)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is CMMMOOQDXBXJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c23-18-7-3-1-5-14(18)13-30-22-26-19-8-4-2-6-17(19)20(28)27(22)15-9-11-16(12-10-15)29-21(24)25/h1-12,21H,13H2.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one?
3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 428.44 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2478016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).