methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate

C13H13NO4S — CID 54687305

IUPACmethyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(O)ccn(Cc2cccs2)c1=O
InChIInChI=1S/C13H13NO4S/c1-18-12(16)7-10-11(15)4-5-14(13(10)17)8-9-3-2-6-19-9/h2-6,15H,7-8H2,1H3
InChIKeyIVZYWDGQBRICIY-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.38
Rot. Bonds4

About methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate

methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate (PubChem CID 54687305) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate
PubChem CID54687305
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(O)ccn(Cc2cccs2)c1=O
InChIInChI=1S/C13H13NO4S/c1-18-12(16)7-10-11(15)4-5-14(13(10)17)8-9-3-2-6-19-9/h2-6,15H,7-8H2,1H3
InChIKeyIVZYWDGQBRICIY-UHFFFAOYSA-N
XLogP1.38
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate 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 methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate (CID 54687305) is methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate is COC(=O)Cc1c(O)ccn(Cc2cccs2)c1=O.
What is the InChIKey of methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate?
The InChIKey is IVZYWDGQBRICIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-12(16)7-10-11(15)4-5-14(13(10)17)8-9-3-2-6-19-9/h2-6,15H,7-8H2,1H3.
What are the key properties of methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate?
methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate has a molecular weight of 279.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 54687305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).