ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate

C14H17NO4S — CID 54712467

IUPACethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCCCn1c(=O)c(C(=O)OCC)c(O)c2sccc21
InChIInChI=1S/C14H17NO4S/c1-3-5-7-15-9-6-8-20-12(9)11(16)10(13(15)17)14(18)19-4-2/h6,8,16H,3-5,7H2,1-2H3
InChIKeyFCJAINKQPPVDHT-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.75
Rot. Bonds5

About ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate

ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate (PubChem CID 54712467) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
PubChem CID54712467
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nameethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCCCn1c(=O)c(C(=O)OCC)c(O)c2sccc21
InChIInChI=1S/C14H17NO4S/c1-3-5-7-15-9-6-8-20-12(9)11(16)10(13(15)17)14(18)19-4-2/h6,8,16H,3-5,7H2,1-2H3
InChIKeyFCJAINKQPPVDHT-UHFFFAOYSA-N
XLogP2.75
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-Hydroxy-4-methyl-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-6-carboxamido)acetic Acid
CID 54749369
ethyl 7-hydroxy-4-methyl-5-oxo-4H,5H-thieno[3,2-b]pyridine-6-carboxylate
CID 57744891
ethyl 7-hydroxy-3-methyl-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
CID 54686579
Methyl 5,7-dihydroxythieno[3,2-b]pyridine-6-carboxylate
CID 54734580
4-(3-Fluoro-benzyl)-7-hydroxy-5-oxo-4,5-dihydro-thieno[3,2-b]pyridine-6-carboxylic acid isopropyl ester
CID 69314185
4-(3-Fluoro-benzyl)-7-hydroxy-5-oxo-4,5-dihydro-thieno[3,2-b]pyridine-6-carboxylic acid ethyl ester
CID 69316067
Ethyl 5,7-dihydroxythieno[3,2-b]pyridine-6-carboxylate
CID 54710119
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
CID 54732720
7-Hydroxy-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-6-carboxylic acid
CID 54735409
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
CID 54736661
4-Butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylic acid
CID 57234426
4-(7-Hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid
CID 57744888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate (CID 54712467) is ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate is CCCCn1c(=O)c(C(=O)OCC)c(O)c2sccc21.
What is the InChIKey of ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is FCJAINKQPPVDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-3-5-7-15-9-6-8-20-12(9)11(16)10(13(15)17)14(18)19-4-2/h6,8,16H,3-5,7H2,1-2H3.
What are the key properties of ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 54712467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).