3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one

C22H14ClFN2O2S — CID 2804636

IUPAC3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C22H14ClFN2O2S/c23-17-12-15(10-11-18(17)24)26-21(28)16-8-4-5-9-19(16)25-22(26)29-13-20(27)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyZIAGUBGLAKHDGC-UHFFFAOYSA-N
MW424.88 g/mol
LogP5.15
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one

3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one (PubChem CID 2804636) has the molecular formula C22H14ClFN2O2S and a molecular weight of 424.88 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one
PubChem CID2804636
Molecular FormulaC22H14ClFN2O2S
Molecular Weight424.88 g/mol
Exact Mass424.04
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C22H14ClFN2O2S/c23-17-12-15(10-11-18(17)24)26-21(28)16-8-4-5-9-19(16)25-22(26)29-13-20(27)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyZIAGUBGLAKHDGC-UHFFFAOYSA-N
XLogP5.15
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one (CID 2804636) is 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one?
The InChIKey is ZIAGUBGLAKHDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O2S/c23-17-12-15(10-11-18(17)24)26-21(28)16-8-4-5-9-19(16)25-22(26)29-13-20(27)14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one?
3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one has a molecular weight of 424.88 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-phenacylsulfanylquinazolin-4-one is sourced from PubChem (CID 2804636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).