7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid

C10H9FN2O3S — CID 135745152

IUPAC7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid
SMILESCSc1cc2c(=O)[nH]cnc2cc1F.O=CO
InChIInChI=1S/C9H7FN2OS.CH2O2/c1-14-8-2-5-7(3-6(8)10)11-4-12-9(5)13;2-1-3/h2-4H,1H3,(H,11,12,13);1H,(H,2,3)
InChIKeyPBIULFVMPMEORH-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.48
Rot. Bonds1

About 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid

7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid (PubChem CID 135745152) has the molecular formula C10H9FN2O3S and a molecular weight of 256.26 g/mol. Its IUPAC name is 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid.

Molecular Properties

Compound Name7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid
PubChem CID135745152
Molecular FormulaC10H9FN2O3S
Molecular Weight256.26 g/mol
Exact Mass256.03
IUPAC Name7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid
SMILESCSc1cc2c(=O)[nH]cnc2cc1F.O=CO
InChIInChI=1S/C9H7FN2OS.CH2O2/c1-14-8-2-5-7(3-6(8)10)11-4-12-9(5)13;2-1-3/h2-4H,1H3,(H,11,12,13);1H,(H,2,3)
InChIKeyPBIULFVMPMEORH-UHFFFAOYSA-N
XLogP1.48
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid?
The IUPAC name of 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid (CID 135745152) is 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid.
What is the SMILES notation for 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid?
The canonical SMILES for 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid is CSc1cc2c(=O)[nH]cnc2cc1F.O=CO.
What is the InChIKey of 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid?
The InChIKey is PBIULFVMPMEORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2OS.CH2O2/c1-14-8-2-5-7(3-6(8)10)11-4-12-9(5)13;2-1-3/h2-4H,1H3,(H,11,12,13);1H,(H,2,3).
What are the key properties of 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid?
7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid has a molecular weight of 256.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methylsulfanyl-3H-quinazolin-4-one;formic acid is sourced from PubChem (CID 135745152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).