[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C13H12N2O3S — CID 2535430

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C13H12N2O3S/c1-19-12-9(4-2-7-15-12)13(17)18-8-11(16)10-5-3-6-14-10/h2-7,14H,8H2,1H3
InChIKeyKAEMDDLYZHCBHH-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.17
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2535430) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2535430
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C13H12N2O3S/c1-19-12-9(4-2-7-15-12)13(17)18-8-11(16)10-5-3-6-14-10/h2-7,14H,8H2,1H3
InChIKeyKAEMDDLYZHCBHH-UHFFFAOYSA-N
XLogP2.17
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2535430) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is KAEMDDLYZHCBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-19-12-9(4-2-7-15-12)13(17)18-8-11(16)10-5-3-6-14-10/h2-7,14H,8H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2535430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).