8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one

C18H14BrClF3N3OS — CID 144834164

IUPAC8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCC(C)Sc1ccc(Cl)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14BrClF3N3OS/c1-9(2)28-15-4-3-11(20)7-14(15)25-26-8-24-16-12(17(26)27)5-10(6-13(16)19)18(21,22)23/h3-9,25H,1-2H3
InChIKeyXEHRZCSAPHYCMS-UHFFFAOYSA-N
MW492.75 g/mol
LogP6.21
Rot. Bonds4

About 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one

8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 144834164) has the molecular formula C18H14BrClF3N3OS and a molecular weight of 492.75 g/mol. Its IUPAC name is 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID144834164
Molecular FormulaC18H14BrClF3N3OS
Molecular Weight492.75 g/mol
Exact Mass490.97
IUPAC Name8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCC(C)Sc1ccc(Cl)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14BrClF3N3OS/c1-9(2)28-15-4-3-11(20)7-14(15)25-26-8-24-16-12(17(26)27)5-10(6-13(16)19)18(21,22)23/h3-9,25H,1-2H3
InChIKeyXEHRZCSAPHYCMS-UHFFFAOYSA-N
XLogP6.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 144834164) is 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one is CC(C)Sc1ccc(Cl)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is XEHRZCSAPHYCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClF3N3OS/c1-9(2)28-15-4-3-11(20)7-14(15)25-26-8-24-16-12(17(26)27)5-10(6-13(16)19)18(21,22)23/h3-9,25H,1-2H3.
What are the key properties of 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 492.75 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 144834164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).