3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate

C15H17NO4S — CID 71930750

IUPAC3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate
SMILESCCOCCCOC(=O)c1ccc(-c2cccs2)[nH]c1=O
InChIInChI=1S/C15H17NO4S/c1-2-19-8-4-9-20-15(18)11-6-7-12(16-14(11)17)13-5-3-10-21-13/h3,5-7,10H,2,4,8-9H2,1H3,(H,16,17)
InChIKeyYKJUQEVHZMKBEJ-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.69
Rot. Bonds7

About 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate

3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate (PubChem CID 71930750) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate
PubChem CID71930750
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate
SMILESCCOCCCOC(=O)c1ccc(-c2cccs2)[nH]c1=O
InChIInChI=1S/C15H17NO4S/c1-2-19-8-4-9-20-15(18)11-6-7-12(16-14(11)17)13-5-3-10-21-13/h3,5-7,10H,2,4,8-9H2,1H3,(H,16,17)
InChIKeyYKJUQEVHZMKBEJ-UHFFFAOYSA-N
XLogP2.69
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate (CID 71930750) is 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate is CCOCCCOC(=O)c1ccc(-c2cccs2)[nH]c1=O.
What is the InChIKey of 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is YKJUQEVHZMKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-2-19-8-4-9-20-15(18)11-6-7-12(16-14(11)17)13-5-3-10-21-13/h3,5-7,10H,2,4,8-9H2,1H3,(H,16,17).
What are the key properties of 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate?
3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 71930750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).