methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate

C11H9FN2O2S — CID 133424826

IUPACmethyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2ccc(F)cc12
InChIInChI=1S/C11H9FN2O2S/c1-16-10(15)5-17-11-8-4-7(12)2-3-9(8)13-6-14-11/h2-4,6H,5H2,1H3
InChIKeyXCHFBSFMKDOMIK-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate

methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate (PubChem CID 133424826) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate
PubChem CID133424826
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Namemethyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2ccc(F)cc12
InChIInChI=1S/C11H9FN2O2S/c1-16-10(15)5-17-11-8-4-7(12)2-3-9(8)13-6-14-11/h2-4,6H,5H2,1H3
InChIKeyXCHFBSFMKDOMIK-UHFFFAOYSA-N
XLogP2.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate (CID 133424826) is methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate is COC(=O)CSc1ncnc2ccc(F)cc12.
What is the InChIKey of methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate?
The InChIKey is XCHFBSFMKDOMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-16-10(15)5-17-11-8-4-7(12)2-3-9(8)13-6-14-11/h2-4,6H,5H2,1H3.
What are the key properties of methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate?
methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate has a molecular weight of 252.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoroquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 133424826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).