ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate

C13H15NO4S — CID 650948

IUPACethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)Cn1c(C(=O)OCC)cc2sccc21
InChIInChI=1S/C13H15NO4S/c1-3-17-12(15)8-14-9-5-6-19-11(9)7-10(14)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyAEOAXJPAEDUJOY-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.44
Rot. Bonds5

About ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 650948) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID650948
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)Cn1c(C(=O)OCC)cc2sccc21
InChIInChI=1S/C13H15NO4S/c1-3-17-12(15)8-14-9-5-6-19-11(9)7-10(14)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyAEOAXJPAEDUJOY-UHFFFAOYSA-N
XLogP2.44
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate (CID 650948) is ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)Cn1c(C(=O)OCC)cc2sccc21.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is AEOAXJPAEDUJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-17-12(15)8-14-9-5-6-19-11(9)7-10(14)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 650948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).