[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C14H14N2O3S2 — CID 2693421

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCc1cccs1
InChIInChI=1S/C14H14N2O3S2/c1-20-13-11(5-2-6-15-13)14(18)19-9-12(17)16-8-10-4-3-7-21-10/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyWXHPQHRFGQABLB-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.34
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2693421) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2693421
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCc1cccs1
InChIInChI=1S/C14H14N2O3S2/c1-20-13-11(5-2-6-15-13)14(18)19-9-12(17)16-8-10-4-3-7-21-10/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyWXHPQHRFGQABLB-UHFFFAOYSA-N
XLogP2.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2693421) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is WXHPQHRFGQABLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-20-13-11(5-2-6-15-13)14(18)19-9-12(17)16-8-10-4-3-7-21-10/h2-7H,8-9H2,1H3,(H,16,17).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2693421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).