[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate

C13H14N2O3S — CID 2629306

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NCc1cccs1
InChIInChI=1S/C13H14N2O3S/c1-15-6-2-5-11(15)13(17)18-9-12(16)14-8-10-4-3-7-19-10/h2-7H,8-9H2,1H3,(H,14,16)
InChIKeyMAYNMUZNWGQTJC-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.56
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2629306) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2629306
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NCc1cccs1
InChIInChI=1S/C13H14N2O3S/c1-15-6-2-5-11(15)13(17)18-9-12(16)14-8-10-4-3-7-19-10/h2-7H,8-9H2,1H3,(H,14,16)
InChIKeyMAYNMUZNWGQTJC-UHFFFAOYSA-N
XLogP1.56
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate (CID 2629306) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is MAYNMUZNWGQTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15-6-2-5-11(15)13(17)18-9-12(16)14-8-10-4-3-7-19-10/h2-7H,8-9H2,1H3,(H,14,16).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2629306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).