2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one

C18H15FN2O2S — CID 135515805

IUPAC2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one
SMILESO=C(CCCSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c19-13-9-7-12(8-10-13)16(22)6-3-11-24-18-20-15-5-2-1-4-14(15)17(23)21-18/h1-2,4-5,7-10H,3,6,11H2,(H,20,21,23)
InChIKeyCIDCYTZLIHORQJ-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.82
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one

2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135515805) has the molecular formula C18H15FN2O2S and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135515805
Molecular FormulaC18H15FN2O2S
Molecular Weight342.39 g/mol
Exact Mass342.08
IUPAC Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one
SMILESO=C(CCCSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c19-13-9-7-12(8-10-13)16(22)6-3-11-24-18-20-15-5-2-1-4-14(15)17(23)21-18/h1-2,4-5,7-10H,3,6,11H2,(H,20,21,23)
InChIKeyCIDCYTZLIHORQJ-UHFFFAOYSA-N
XLogP3.82
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one (CID 135515805) is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one is O=C(CCCSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is CIDCYTZLIHORQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c19-13-9-7-12(8-10-13)16(22)6-3-11-24-18-20-15-5-2-1-4-14(15)17(23)21-18/h1-2,4-5,7-10H,3,6,11H2,(H,20,21,23).
What are the key properties of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one?
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 342.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135515805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).