3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one

C16H14FN3O2S — CID 53366586

IUPAC3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
SMILESNn1c(SCCOc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C16H14FN3O2S/c17-11-5-7-12(8-6-11)22-9-10-23-16-19-14-4-2-1-3-13(14)15(21)20(16)18/h1-8H,9-10,18H2
InChIKeyGPZJCLIPHZPXHV-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.42
Rot. Bonds5

About 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one

3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one (PubChem CID 53366586) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
PubChem CID53366586
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
SMILESNn1c(SCCOc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C16H14FN3O2S/c17-11-5-7-12(8-6-11)22-9-10-23-16-19-14-4-2-1-3-13(14)15(21)20(16)18/h1-8H,9-10,18H2
InChIKeyGPZJCLIPHZPXHV-UHFFFAOYSA-N
XLogP2.42
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one (CID 53366586) is 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one is Nn1c(SCCOc2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The InChIKey is GPZJCLIPHZPXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c17-11-5-7-12(8-6-11)22-9-10-23-16-19-14-4-2-1-3-13(14)15(21)20(16)18/h1-8H,9-10,18H2.
What are the key properties of 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one has a molecular weight of 331.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 53366586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).