[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate

C12H11NO3S — CID 2549851

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc[nH]2)s1
InChIInChI=1S/C12H11NO3S/c1-8-4-5-11(17-8)12(15)16-7-10(14)9-3-2-6-13-9/h2-6,13H,7H2,1H3
InChIKeyIHJDQINDTGFENU-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.42
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2549851) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
PubChem CID2549851
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc[nH]2)s1
InChIInChI=1S/C12H11NO3S/c1-8-4-5-11(17-8)12(15)16-7-10(14)9-3-2-6-13-9/h2-6,13H,7H2,1H3
InChIKeyIHJDQINDTGFENU-UHFFFAOYSA-N
XLogP2.42
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate (CID 2549851) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)s1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is IHJDQINDTGFENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8-4-5-11(17-8)12(15)16-7-10(14)9-3-2-6-13-9/h2-6,13H,7H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2549851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).