3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

C15H9FN2O3S — CID 3324451

IUPAC3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C15H9FN2O3S/c16-9-2-4-10(5-3-9)18-13(19)11-6-1-8(14(20)21)7-12(11)17-15(18)22/h1-7H,(H,17,22)(H,20,21)
InChIKeyDMTJRAMZAUQCGF-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.89
Rot. Bonds2

About 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (PubChem CID 3324451) has the molecular formula C15H9FN2O3S and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
PubChem CID3324451
Molecular FormulaC15H9FN2O3S
Molecular Weight316.31 g/mol
Exact Mass316.03
IUPAC Name3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C15H9FN2O3S/c16-9-2-4-10(5-3-9)18-13(19)11-6-1-8(14(20)21)7-12(11)17-15(18)22/h1-7H,(H,17,22)(H,20,21)
InChIKeyDMTJRAMZAUQCGF-UHFFFAOYSA-N
XLogP2.89
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (CID 3324451) is 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1.
What is the InChIKey of 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The InChIKey is DMTJRAMZAUQCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O3S/c16-9-2-4-10(5-3-9)18-13(19)11-6-1-8(14(20)21)7-12(11)17-15(18)22/h1-7H,(H,17,22)(H,20,21).
What are the key properties of 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 3324451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).