3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one

C11H11F3N2O2S — CID 115643113

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1CCCOCC(F)(F)F
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)6-18-4-1-3-16-7-15-8-2-5-19-9(8)10(16)17/h2,5,7H,1,3-4,6H2
InChIKeyJOHWRRZNWVMYRT-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.43
Rot. Bonds5

About 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one

3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 115643113) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID115643113
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1CCCOCC(F)(F)F
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)6-18-4-1-3-16-7-15-8-2-5-19-9(8)10(16)17/h2,5,7H,1,3-4,6H2
InChIKeyJOHWRRZNWVMYRT-UHFFFAOYSA-N
XLogP2.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one (CID 115643113) is 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2ncn1CCCOCC(F)(F)F.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JOHWRRZNWVMYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c12-11(13,14)6-18-4-1-3-16-7-15-8-2-5-19-9(8)10(16)17/h2,5,7H,1,3-4,6H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 292.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 115643113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).