8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one

C17H12BrF4N3OS — CID 118042853

IUPAC8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(F)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12BrF4N3OS/c1-2-27-14-4-3-10(19)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)18)17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyXSDSWXRVSYQIBS-UHFFFAOYSA-N
MW462.27 g/mol
LogP5.30
Rot. Bonds4

About 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one

8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042853) has the molecular formula C17H12BrF4N3OS and a molecular weight of 462.27 g/mol. Its IUPAC name is 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042853
Molecular FormulaC17H12BrF4N3OS
Molecular Weight462.27 g/mol
Exact Mass460.98
IUPAC Name8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(F)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12BrF4N3OS/c1-2-27-14-4-3-10(19)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)18)17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyXSDSWXRVSYQIBS-UHFFFAOYSA-N
XLogP5.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.27
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 118042853) is 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one is CCSc1ccc(F)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is XSDSWXRVSYQIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF4N3OS/c1-2-27-14-4-3-10(19)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)18)17(20,21)22/h3-8,24H,2H2,1H3.
What are the key properties of 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 462.27 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).