propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate

C13H13FN2O2S — CID 119049553

IUPACpropan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ncnc2c(F)cccc12
InChIInChI=1S/C13H13FN2O2S/c1-8(2)18-11(17)6-19-13-9-4-3-5-10(14)12(9)15-7-16-13/h3-5,7-8H,6H2,1-2H3
InChIKeyJTPAMHNAYKOVHV-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.81
Rot. Bonds4

About propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate

propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate (PubChem CID 119049553) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate
PubChem CID119049553
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Namepropan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ncnc2c(F)cccc12
InChIInChI=1S/C13H13FN2O2S/c1-8(2)18-11(17)6-19-13-9-4-3-5-10(14)12(9)15-7-16-13/h3-5,7-8H,6H2,1-2H3
InChIKeyJTPAMHNAYKOVHV-UHFFFAOYSA-N
XLogP2.81
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate (CID 119049553) is propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate is CC(C)OC(=O)CSc1ncnc2c(F)cccc12.
What is the InChIKey of propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate?
The InChIKey is JTPAMHNAYKOVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8(2)18-11(17)6-19-13-9-4-3-5-10(14)12(9)15-7-16-13/h3-5,7-8H,6H2,1-2H3.
What are the key properties of propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate?
propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate has a molecular weight of 280.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 119049553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).