[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C15H16N2O4S — CID 3885164

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H16N2O4S/c1-8-9(2)22-14(17-10(3)18)13(8)15(20)21-7-12(19)11-5-4-6-16-11/h4-6,16H,7H2,1-3H3,(H,17,18)
InChIKeyALEGGZIREZJYKG-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.69
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3885164) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID3885164
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H16N2O4S/c1-8-9(2)22-14(17-10(3)18)13(8)15(20)21-7-12(19)11-5-4-6-16-11/h4-6,16H,7H2,1-3H3,(H,17,18)
InChIKeyALEGGZIREZJYKG-UHFFFAOYSA-N
XLogP2.69
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 3885164) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ALEGGZIREZJYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-8-9(2)22-14(17-10(3)18)13(8)15(20)21-7-12(19)11-5-4-6-16-11/h4-6,16H,7H2,1-3H3,(H,17,18).
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 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-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3885164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).