2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C10H11F3N2O2S — CID 136842478

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CSC2
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)5-17-2-1-8-14-7-4-18-3-6(7)9(16)15-8/h1-5H2,(H,14,15,16)
InChIKeyBEGPCHOXBVXOGI-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.64
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136842478) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136842478
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CSC2
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)5-17-2-1-8-14-7-4-18-3-6(7)9(16)15-8/h1-5H2,(H,14,15,16)
InChIKeyBEGPCHOXBVXOGI-UHFFFAOYSA-N
XLogP1.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 136842478) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is O=c1[nH]c(CCOCC(F)(F)F)nc2c1CSC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is BEGPCHOXBVXOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c11-10(12,13)5-17-2-1-8-14-7-4-18-3-6(7)9(16)15-8/h1-5H2,(H,14,15,16).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 280.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136842478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).