ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate

C16H15NO2S — CID 649131

IUPACethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1Cc1ccccc1
InChIInChI=1S/C16H15NO2S/c1-2-19-16(18)14-10-15-13(8-9-20-15)17(14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyGGZMKBBXTLBXLL-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.93
Rot. Bonds4

About ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 649131) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID649131
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Nameethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1Cc1ccccc1
InChIInChI=1S/C16H15NO2S/c1-2-19-16(18)14-10-15-13(8-9-20-15)17(14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyGGZMKBBXTLBXLL-UHFFFAOYSA-N
XLogP3.93
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate (CID 649131) is ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is GGZMKBBXTLBXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-2-19-16(18)14-10-15-13(8-9-20-15)17(14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 649131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).