2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H16N2O2S — CID 68511835

IUPAC2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCc1cc2c(=O)[nH]cnc2s1.c1cc2ccc1CO2
InChIInChI=1S/C9H10N2OS.C7H6O/c1-2-3-6-4-7-8(12)10-5-11-9(7)13-6;1-3-7-4-2-6(1)5-8-7/h4-5H,2-3H2,1H3,(H,10,11,12);1-4H,5H2
InChIKeyIGBSMYIIUXVOIE-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.52
Rot. Bonds2

About 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one

2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 68511835) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID68511835
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCc1cc2c(=O)[nH]cnc2s1.c1cc2ccc1CO2
InChIInChI=1S/C9H10N2OS.C7H6O/c1-2-3-6-4-7-8(12)10-5-11-9(7)13-6;1-3-7-4-2-6(1)5-8-7/h4-5H,2-3H2,1H3,(H,10,11,12);1-4H,5H2
InChIKeyIGBSMYIIUXVOIE-UHFFFAOYSA-N
XLogP3.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 68511835) is 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one is CCCc1cc2c(=O)[nH]cnc2s1.c1cc2ccc1CO2.
What is the InChIKey of 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IGBSMYIIUXVOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS.C7H6O/c1-2-3-6-4-7-8(12)10-5-11-9(7)13-6;1-3-7-4-2-6(1)5-8-7/h4-5H,2-3H2,1H3,(H,10,11,12);1-4H,5H2.
What are the key properties of 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 300.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.2.2]octa-1(6),4,7-triene;6-propyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 68511835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).