2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one

C21H15FN2OS — CID 981627

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C21H15FN2OS/c22-16-12-10-15(11-13-16)14-26-21-23-19-9-5-4-8-18(19)20(25)24(21)17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyYPXYUNKUPUBRAK-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.82
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 981627) has the molecular formula C21H15FN2OS and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID981627
Molecular FormulaC21H15FN2OS
Molecular Weight362.43 g/mol
Exact Mass362.09
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C21H15FN2OS/c22-16-12-10-15(11-13-16)14-26-21-23-19-9-5-4-8-18(19)20(25)24(21)17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyYPXYUNKUPUBRAK-UHFFFAOYSA-N
XLogP4.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one (CID 981627) is 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is YPXYUNKUPUBRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2OS/c22-16-12-10-15(11-13-16)14-26-21-23-19-9-5-4-8-18(19)20(25)24(21)17-6-2-1-3-7-17/h1-13H,14H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 362.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 981627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).