2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one

C20H21FN2O3S — CID 2727452

IUPAC2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one
SMILESCOC(CSc1nc2cccc(F)c2c(=O)n1-c1ccc(C)c(C)c1)OC
InChIInChI=1S/C20H21FN2O3S/c1-12-8-9-14(10-13(12)2)23-19(24)18-15(21)6-5-7-16(18)22-20(23)27-11-17(25-3)26-4/h5-10,17H,11H2,1-4H3
InChIKeyWSTVOYUIPJSCSV-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.85
Rot. Bonds6

About 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one

2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one (PubChem CID 2727452) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one
PubChem CID2727452
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one
SMILESCOC(CSc1nc2cccc(F)c2c(=O)n1-c1ccc(C)c(C)c1)OC
InChIInChI=1S/C20H21FN2O3S/c1-12-8-9-14(10-13(12)2)23-19(24)18-15(21)6-5-7-16(18)22-20(23)27-11-17(25-3)26-4/h5-10,17H,11H2,1-4H3
InChIKeyWSTVOYUIPJSCSV-UHFFFAOYSA-N
XLogP3.85
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one?
The IUPAC name of 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one (CID 2727452) is 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one is COC(CSc1nc2cccc(F)c2c(=O)n1-c1ccc(C)c(C)c1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one?
The InChIKey is WSTVOYUIPJSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-12-8-9-14(10-13(12)2)23-19(24)18-15(21)6-5-7-16(18)22-20(23)27-11-17(25-3)26-4/h5-10,17H,11H2,1-4H3.
What are the key properties of 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one?
2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one has a molecular weight of 388.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethylsulfanyl)-3-(3,4-dimethylphenyl)-5-fluoroquinazolin-4-one is sourced from PubChem (CID 2727452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).