[2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C12H16N2O3S — CID 2454114

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C12H16N2O3S/c1-8(2)14-10(15)7-17-12(16)9-5-4-6-13-11(9)18-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyYOLLDFVFYMKFFX-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.48
Rot. Bonds5

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2454114) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2454114
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C12H16N2O3S/c1-8(2)14-10(15)7-17-12(16)9-5-4-6-13-11(9)18-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyYOLLDFVFYMKFFX-UHFFFAOYSA-N
XLogP1.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2454114) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NC(C)C.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is YOLLDFVFYMKFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(2)14-10(15)7-17-12(16)9-5-4-6-13-11(9)18-3/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2454114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).