diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate

C16H17N3O6S — CID 54379868

IUPACdiethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)sc2c1C(=[N+]=[N-])C(C(=O)OCC)=N2
InChIInChI=1S/C16H17N3O6S/c1-4-23-9(20)7-8-10-11(19-17)12(15(21)24-5-2)18-14(10)26-13(8)16(22)25-6-3/h4-7H2,1-3H3
InChIKeyUZDTXABVOIIREX-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.70
Rot. Bonds7

About diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate

diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate (PubChem CID 54379868) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate
PubChem CID54379868
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Namediethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)sc2c1C(=[N+]=[N-])C(C(=O)OCC)=N2
InChIInChI=1S/C16H17N3O6S/c1-4-23-9(20)7-8-10-11(19-17)12(15(21)24-5-2)18-14(10)26-13(8)16(22)25-6-3/h4-7H2,1-3H3
InChIKeyUZDTXABVOIIREX-UHFFFAOYSA-N
XLogP1.70
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate?
The IUPAC name of diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate (CID 54379868) is diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate?
The canonical SMILES for diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate is CCOC(=O)Cc1c(C(=O)OCC)sc2c1C(=[N+]=[N-])C(C(=O)OCC)=N2.
What is the InChIKey of diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate?
The InChIKey is UZDTXABVOIIREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-4-23-9(20)7-8-10-11(19-17)12(15(21)24-5-2)18-14(10)26-13(8)16(22)25-6-3/h4-7H2,1-3H3.
What are the key properties of diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate?
diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate has a molecular weight of 379.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 54379868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).