[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid

C17H17NO5S — CID 70866426

IUPAC[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccccn1
InChIInChI=1S/C17H17NO5S/c1-2-23-17(20)15(14-5-3-4-10-18-14)16(19)13-8-6-12(7-9-13)11-24(21)22/h3-10,15H,2,11H2,1H3,(H,21,22)
InChIKeyVRWWGPOFGQKXFO-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.33
Rot. Bonds7

About [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid

[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid (PubChem CID 70866426) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid
PubChem CID70866426
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccccn1
InChIInChI=1S/C17H17NO5S/c1-2-23-17(20)15(14-5-3-4-10-18-14)16(19)13-8-6-12(7-9-13)11-24(21)22/h3-10,15H,2,11H2,1H3,(H,21,22)
InChIKeyVRWWGPOFGQKXFO-UHFFFAOYSA-N
XLogP2.33
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
CID 70866337
5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate
CID 138971133
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
ethyl N-(dipyridin-2-ylmethyl)carbamate
CID 162768521
ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate
CID 83232459
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
ethyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
CID 15812390
3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
CID 14580265
ethyl 2-[[phenyl(pyridin-2-yl)methyl]amino]acetate
CID 60681847
ethyl 2-formamido-3-hydroxy-3-pyridin-2-ylpropanoate
CID 66207149
ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81401759

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid (CID 70866426) is [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid is CCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccccn1.
What is the InChIKey of [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid?
The InChIKey is VRWWGPOFGQKXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-2-23-17(20)15(14-5-3-4-10-18-14)16(19)13-8-6-12(7-9-13)11-24(21)22/h3-10,15H,2,11H2,1H3,(H,21,22).
What are the key properties of [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid?
[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid has a molecular weight of 347.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 70866426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).