1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone

C16H14N2O3S — CID 2461173

IUPAC1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCOc1ncnc2sccc12
InChIInChI=1S/C16H14N2O3S/c1-11(19)12-4-2-3-5-14(12)20-7-8-21-15-13-6-9-22-16(13)18-10-17-15/h2-6,9-10H,7-8H2,1H3
InChIKeyIWDQIDWUGNTGKW-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.35
Rot. Bonds6

About 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone

1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone (PubChem CID 2461173) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone
PubChem CID2461173
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCOc1ncnc2sccc12
InChIInChI=1S/C16H14N2O3S/c1-11(19)12-4-2-3-5-14(12)20-7-8-21-15-13-6-9-22-16(13)18-10-17-15/h2-6,9-10H,7-8H2,1H3
InChIKeyIWDQIDWUGNTGKW-UHFFFAOYSA-N
XLogP3.35
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone?
The IUPAC name of 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone (CID 2461173) is 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone is CC(=O)c1ccccc1OCCOc1ncnc2sccc12.
What is the InChIKey of 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone?
The InChIKey is IWDQIDWUGNTGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-11(19)12-4-2-3-5-14(12)20-7-8-21-15-13-6-9-22-16(13)18-10-17-15/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone?
1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone has a molecular weight of 314.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone is sourced from PubChem (CID 2461173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).