3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one

C15H18N4O3S — CID 71991561

IUPAC3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)COC(C)c1noc(Cn2cnc3sccc3c2=O)n1
InChIInChI=1S/C15H18N4O3S/c1-9(2)7-21-10(3)13-17-12(22-18-13)6-19-8-16-14-11(15(19)20)4-5-23-14/h4-5,8-10H,6-7H2,1-3H3
InChIKeyCIBOULJXYGAILT-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.62
Rot. Bonds6

About 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one

3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 71991561) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID71991561
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)COC(C)c1noc(Cn2cnc3sccc3c2=O)n1
InChIInChI=1S/C15H18N4O3S/c1-9(2)7-21-10(3)13-17-12(22-18-13)6-19-8-16-14-11(15(19)20)4-5-23-14/h4-5,8-10H,6-7H2,1-3H3
InChIKeyCIBOULJXYGAILT-UHFFFAOYSA-N
XLogP2.62
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 71991561) is 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one is CC(C)COC(C)c1noc(Cn2cnc3sccc3c2=O)n1.
What is the InChIKey of 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CIBOULJXYGAILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-9(2)7-21-10(3)13-17-12(22-18-13)6-19-8-16-14-11(15(19)20)4-5-23-14/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 334.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 71991561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).