ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate

C20H19N3O2S — CID 145137227

IUPACethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(cc(-c3ccc(-n4ccnc4)cc3)n2CC)s1
InChIInChI=1S/C20H19N3O2S/c1-3-23-16(11-18-17(23)12-19(26-18)20(24)25-4-2)14-5-7-15(8-6-14)22-10-9-21-13-22/h5-13H,3-4H2,1-2H3
InChIKeyYAIXXZBBZGGWEU-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.75
Rot. Bonds5

About ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate

ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate (PubChem CID 145137227) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate
PubChem CID145137227
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Nameethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(cc(-c3ccc(-n4ccnc4)cc3)n2CC)s1
InChIInChI=1S/C20H19N3O2S/c1-3-23-16(11-18-17(23)12-19(26-18)20(24)25-4-2)14-5-7-15(8-6-14)22-10-9-21-13-22/h5-13H,3-4H2,1-2H3
InChIKeyYAIXXZBBZGGWEU-UHFFFAOYSA-N
XLogP4.75
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate (CID 145137227) is ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate is CCOC(=O)c1cc2c(cc(-c3ccc(-n4ccnc4)cc3)n2CC)s1.
What is the InChIKey of ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The InChIKey is YAIXXZBBZGGWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-3-23-16(11-18-17(23)12-19(26-18)20(24)25-4-2)14-5-7-15(8-6-14)22-10-9-21-13-22/h5-13H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 145137227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).