4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid

C16H9F3N2O3S — CID 3441244

IUPAC4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1
InChIInChI=1S/C16H9F3N2O3S/c17-16(18,19)9-2-1-3-10(7-9)21-13(22)11-5-4-8(14(23)24)6-12(11)20-15(21)25/h1-7H,(H,20,25)(H,23,24)
InChIKeyIMGISQRHNZDEOF-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.77
Rot. Bonds2

About 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid

4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid (PubChem CID 3441244) has the molecular formula C16H9F3N2O3S and a molecular weight of 366.32 g/mol. Its IUPAC name is 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid
PubChem CID3441244
Molecular FormulaC16H9F3N2O3S
Molecular Weight366.32 g/mol
Exact Mass366.03
IUPAC Name4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1
InChIInChI=1S/C16H9F3N2O3S/c17-16(18,19)9-2-1-3-10(7-9)21-13(22)11-5-4-8(14(23)24)6-12(11)20-15(21)25/h1-7H,(H,20,25)(H,23,24)
InChIKeyIMGISQRHNZDEOF-UHFFFAOYSA-N
XLogP3.77
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.77
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 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid (CID 3441244) is 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid?
The InChIKey is IMGISQRHNZDEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3S/c17-16(18,19)9-2-1-3-10(7-9)21-13(22)11-5-4-8(14(23)24)6-12(11)20-15(21)25/h1-7H,(H,20,25)(H,23,24).
What are the key properties of 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid?
4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid has a molecular weight of 366.32 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 3441244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).