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

C11H11NO4S — CID 54686579

IUPACethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(O)c2scc(C)c2[nH]c1=O
InChIInChI=1S/C11H11NO4S/c1-3-16-11(15)6-8(13)9-7(12-10(6)14)5(2)4-17-9/h4H,3H2,1-2H3,(H2,12,13,14)
InChIKeyPAASVEQLPFMJKO-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.78
Rot. Bonds2

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

ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate (PubChem CID 54686579) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
PubChem CID54686579
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Nameethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(O)c2scc(C)c2[nH]c1=O
InChIInChI=1S/C11H11NO4S/c1-3-16-11(15)6-8(13)9-7(12-10(6)14)5(2)4-17-9/h4H,3H2,1-2H3,(H2,12,13,14)
InChIKeyPAASVEQLPFMJKO-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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Related Compounds

ethyl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 54734835
ethyl 4-hydroxy-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 54694602
ethyl 5-ethyl-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate;molecular hydrogen
CID 144616781
ethyl 8-chloro-5-fluoro-4-hydroxy-2-oxo-1H-1,7-naphthyridine-3-carboxylate
CID 167020392
ethyl 6-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 54738298
ethyl 3-iodo-4-methylthiophene-2-carboxylate
CID 131132175
ethyl 6-(ethoxymethyl)-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 164676176
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
ethyl 3-methyl-6-oxo-5H-pyrazolo[5,1-b][1,3]thiazole-7-carboxylate
CID 54417411
ethyl 5,7-diethyl-4-hydroxy-2-oxo-1H-1,6-naphthyridine-3-carboxylate
CID 54684680
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate (CID 54686579) is ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate is CCOC(=O)c1c(O)c2scc(C)c2[nH]c1=O.
What is the InChIKey of ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is PAASVEQLPFMJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-3-16-11(15)6-8(13)9-7(12-10(6)14)5(2)4-17-9/h4H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
ethyl 7-hydroxy-3-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-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 54686579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).