6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one

C11H11F3N2O2S — CID 86792550

IUPAC6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(O)C(F)(F)F)cnc2s1
InChIInChI=1S/C11H11F3N2O2S/c1-2-6-3-7-9(19-6)15-5-16(10(7)18)4-8(17)11(12,13)14/h3,5,8,17H,2,4H2,1H3
InChIKeyBKMVYPQQRHELPV-UHFFFAOYSA-N
MW292.28 g/mol
LogP1.94
Rot. Bonds3

About 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 86792550) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID86792550
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(O)C(F)(F)F)cnc2s1
InChIInChI=1S/C11H11F3N2O2S/c1-2-6-3-7-9(19-6)15-5-16(10(7)18)4-8(17)11(12,13)14/h3,5,8,17H,2,4H2,1H3
InChIKeyBKMVYPQQRHELPV-UHFFFAOYSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one (CID 86792550) is 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CC(O)C(F)(F)F)cnc2s1.
What is the InChIKey of 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BKMVYPQQRHELPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c1-2-6-3-7-9(19-6)15-5-16(10(7)18)4-8(17)11(12,13)14/h3,5,8,17H,2,4H2,1H3.
What are the key properties of 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 292.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86792550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).