ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate

C11H11NO4S — CID 166610666

IUPACethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(O)c2sc(C)cc2[nH]c1=O
InChIInChI=1S/C11H11NO4S/c1-3-16-11(15)7-8(13)9-6(12-10(7)14)4-5(2)17-9/h4H,3H2,1-2H3,(H2,12,13,14)
InChIKeyFSJIKFXEXOCPCQ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.78
Rot. Bonds2

About ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate

ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate (PubChem CID 166610666) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
PubChem CID166610666
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Nameethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(O)c2sc(C)cc2[nH]c1=O
InChIInChI=1S/C11H11NO4S/c1-3-16-11(15)7-8(13)9-6(12-10(7)14)4-5(2)17-9/h4H,3H2,1-2H3,(H2,12,13,14)
InChIKeyFSJIKFXEXOCPCQ-UHFFFAOYSA-N
XLogP1.78
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate (CID 166610666) is ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate is CCOC(=O)c1c(O)c2sc(C)cc2[nH]c1=O.
What is the InChIKey of ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is FSJIKFXEXOCPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-3-16-11(15)7-8(13)9-6(12-10(7)14)4-5(2)17-9/h4H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-2-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 166610666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).