3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C18H14F4N2OS — CID 118042869

IUPAC3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(F)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14F4N2OS/c1-2-26-16-6-4-13(19)7-11(16)9-24-10-23-15-5-3-12(18(20,21)22)8-14(15)17(24)25/h3-8,10H,2,9H2,1H3
InChIKeyUSONRBHIMVWCFG-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.71
Rot. Bonds4

About 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042869) has the molecular formula C18H14F4N2OS and a molecular weight of 382.38 g/mol. Its IUPAC name is 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042869
Molecular FormulaC18H14F4N2OS
Molecular Weight382.38 g/mol
Exact Mass382.08
IUPAC Name3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(F)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14F4N2OS/c1-2-26-16-6-4-13(19)7-11(16)9-24-10-23-15-5-3-12(18(20,21)22)8-14(15)17(24)25/h3-8,10H,2,9H2,1H3
InChIKeyUSONRBHIMVWCFG-UHFFFAOYSA-N
XLogP4.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 118042869) is 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCSc1ccc(F)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is USONRBHIMVWCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2OS/c1-2-26-16-6-4-13(19)7-11(16)9-24-10-23-15-5-3-12(18(20,21)22)8-14(15)17(24)25/h3-8,10H,2,9H2,1H3.
What are the key properties of 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 382.38 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).