(2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate

C13H11NO3S2 — CID 2336405

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cccs1
InChIInChI=1S/C13H11NO3S2/c1-18-12-9(4-2-6-14-12)13(16)17-8-10(15)11-5-3-7-19-11/h2-7H,8H2,1H3
InChIKeyZLEFQEGXJLNMLP-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.90
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2336405) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2336405
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cccs1
InChIInChI=1S/C13H11NO3S2/c1-18-12-9(4-2-6-14-12)13(16)17-8-10(15)11-5-3-7-19-11/h2-7H,8H2,1H3
InChIKeyZLEFQEGXJLNMLP-UHFFFAOYSA-N
XLogP2.90
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate (CID 2336405) is (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ZLEFQEGXJLNMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-18-12-9(4-2-6-14-12)13(16)17-8-10(15)11-5-3-7-19-11/h2-7H,8H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2336405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).