6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one

C15H8BrF3N2OS — CID 25020175

IUPAC6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one
SMILESCSc1nc2ccc(Br)cc2c(=O)n1-c1ccc(F)c(F)c1F
InChIInChI=1S/C15H8BrF3N2OS/c1-23-15-20-10-4-2-7(16)6-8(10)14(22)21(15)11-5-3-9(17)12(18)13(11)19/h2-6H,1H3
InChIKeyWHLCUXVUDONVLG-UHFFFAOYSA-N
MW401.21 g/mol
LogP4.29
Rot. Bonds2

About 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one

6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one (PubChem CID 25020175) has the molecular formula C15H8BrF3N2OS and a molecular weight of 401.21 g/mol. Its IUPAC name is 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one
PubChem CID25020175
Molecular FormulaC15H8BrF3N2OS
Molecular Weight401.21 g/mol
Exact Mass399.95
IUPAC Name6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one
SMILESCSc1nc2ccc(Br)cc2c(=O)n1-c1ccc(F)c(F)c1F
InChIInChI=1S/C15H8BrF3N2OS/c1-23-15-20-10-4-2-7(16)6-8(10)14(22)21(15)11-5-3-9(17)12(18)13(11)19/h2-6H,1H3
InChIKeyWHLCUXVUDONVLG-UHFFFAOYSA-N
XLogP4.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one?
The IUPAC name of 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one (CID 25020175) is 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one?
The canonical SMILES for 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one is CSc1nc2ccc(Br)cc2c(=O)n1-c1ccc(F)c(F)c1F.
What is the InChIKey of 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one?
The InChIKey is WHLCUXVUDONVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3N2OS/c1-23-15-20-10-4-2-7(16)6-8(10)14(22)21(15)11-5-3-9(17)12(18)13(11)19/h2-6H,1H3.
What are the key properties of 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one?
6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one has a molecular weight of 401.21 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazolin-4-one is sourced from PubChem (CID 25020175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).