ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate

C13H13NO4S — CID 954109

IUPACethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1N1C(=O)C=CC1=O
InChIInChI=1S/C13H13NO4S/c1-3-8-7-9(13(17)18-4-2)12(19-8)14-10(15)5-6-11(14)16/h5-7H,3-4H2,1-2H3
InChIKeyGNJPUXNRVSPJEW-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate

ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate (PubChem CID 954109) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate
PubChem CID954109
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Nameethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1N1C(=O)C=CC1=O
InChIInChI=1S/C13H13NO4S/c1-3-8-7-9(13(17)18-4-2)12(19-8)14-10(15)5-6-11(14)16/h5-7H,3-4H2,1-2H3
InChIKeyGNJPUXNRVSPJEW-UHFFFAOYSA-N
XLogP1.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168672878
methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate
CID 23309923
ethyl 5-ethyl-2-(propylamino)thiophene-3-carboxylate
CID 63531002
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 5-ethyl-2-(ethylcarbamoylamino)thiophene-3-carboxylate
CID 43404906
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984
ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037
ethyl 5-ethyl-2-(2-methylbutanoylamino)thiophene-3-carboxylate
CID 43409835
ethyl 2-amino-5-(2-aminoethyl)thiophene-3-carboxylate
CID 84750743
2-(3,5-dioxothiomorpholin-4-yl)-5-ethylthiophene-3-carboxylic acid
CID 104570436
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate
CID 65229431

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate (CID 954109) is ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1N1C(=O)C=CC1=O.
What is the InChIKey of ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate?
The InChIKey is GNJPUXNRVSPJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-3-8-7-9(13(17)18-4-2)12(19-8)14-10(15)5-6-11(14)16/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate?
ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 954109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).