3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one

C14H7BrF2N2OS — CID 90397242

IUPAC3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2c(F)cccc2[nH]c(=S)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H7BrF2N2OS/c15-8-6-7(4-5-9(8)16)19-13(20)12-10(17)2-1-3-11(12)18-14(19)21/h1-6H,(H,18,21)
InChIKeyHHLJXDYKRVDPRK-UHFFFAOYSA-N
MW369.19 g/mol
LogP4.09
Rot. Bonds1

About 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one

3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 90397242) has the molecular formula C14H7BrF2N2OS and a molecular weight of 369.19 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID90397242
Molecular FormulaC14H7BrF2N2OS
Molecular Weight369.19 g/mol
Exact Mass367.94
IUPAC Name3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2c(F)cccc2[nH]c(=S)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H7BrF2N2OS/c15-8-6-7(4-5-9(8)16)19-13(20)12-10(17)2-1-3-11(12)18-14(19)21/h1-6H,(H,18,21)
InChIKeyHHLJXDYKRVDPRK-UHFFFAOYSA-N
XLogP4.09
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-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 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one (CID 90397242) is 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2c(F)cccc2[nH]c(=S)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is HHLJXDYKRVDPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF2N2OS/c15-8-6-7(4-5-9(8)16)19-13(20)12-10(17)2-1-3-11(12)18-14(19)21/h1-6H,(H,18,21).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 369.19 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 90397242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).