ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate

C9H11NO3S — CID 2385893

IUPACethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)[nH]c1S
InChIInChI=1S/C9H11NO3S/c1-3-13-9(12)7-5(2)4-6(11)10-8(7)14/h4H,3H2,1-2H3,(H2,10,11,14)
InChIKeyQBHXZOGOLDECTI-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.15
Rot. Bonds2

About ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate

ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate (PubChem CID 2385893) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
PubChem CID2385893
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Nameethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)[nH]c1S
InChIInChI=1S/C9H11NO3S/c1-3-13-9(12)7-5(2)4-6(11)10-8(7)14/h4H,3H2,1-2H3,(H2,10,11,14)
InChIKeyQBHXZOGOLDECTI-UHFFFAOYSA-N
XLogP1.15
TPSA59.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 148546107
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 2-chloro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 54731423
ethyl 4-amino-2-ethoxy-6-oxo-1H-pyridine-3-carboxylate
CID 13086384
ethyl 4-amino-2-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133093404
ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 123616005
ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate
CID 131188084
ethyl 7-fluoro-2-oxo-1H-quinoline-4-carboxylate
CID 162422252
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
ethyl 6-[chloro(difluoro)methyl]-2,4-dimethylpyridine-3-carboxylate
CID 165455745
2-(methoxymethyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 82399157
ethyl 3-amino-2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 71434385

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate (CID 2385893) is ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C)cc(=O)[nH]c1S.
What is the InChIKey of ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate?
The InChIKey is QBHXZOGOLDECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-3-13-9(12)7-5(2)4-6(11)10-8(7)14/h4H,3H2,1-2H3,(H2,10,11,14).
What are the key properties of ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate?
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2385893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).