2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

C15H11F3N2OS — CID 42926555

IUPAC2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(c2ccc(SC(F)(F)F)cc2)Nc2ccccc21
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)22-10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8,13,19H,(H,20,21)
InChIKeyONQJSTCKYLJCLS-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.15
Rot. Bonds2

About 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 42926555) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID42926555
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(c2ccc(SC(F)(F)F)cc2)Nc2ccccc21
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)22-10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8,13,19H,(H,20,21)
InChIKeyONQJSTCKYLJCLS-UHFFFAOYSA-N
XLogP4.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 42926555) is 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is O=C1NC(c2ccc(SC(F)(F)F)cc2)Nc2ccccc21.
What is the InChIKey of 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is ONQJSTCKYLJCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c16-15(17,18)22-10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8,13,19H,(H,20,21).
What are the key properties of 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 324.33 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 42926555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).