ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate

C9H8BrNO2S — CID 6487597

IUPACethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2scc(Br)c2[nH]1
InChIInChI=1S/C9H8BrNO2S/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7/h3-4,11H,2H2,1H3
InChIKeyKSONMHNRMJQMFE-UHFFFAOYSA-N
MW274.14 g/mol
LogP3.17
Rot. Bonds2

About ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate

ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 6487597) has the molecular formula C9H8BrNO2S and a molecular weight of 274.14 g/mol. Its IUPAC name is ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID6487597
Molecular FormulaC9H8BrNO2S
Molecular Weight274.14 g/mol
Exact Mass272.95
IUPAC Nameethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2scc(Br)c2[nH]1
InChIInChI=1S/C9H8BrNO2S/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7/h3-4,11H,2H2,1H3
InChIKeyKSONMHNRMJQMFE-UHFFFAOYSA-N
XLogP3.17
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 6487597) is ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2scc(Br)c2[nH]1.
What is the InChIKey of ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is KSONMHNRMJQMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2S/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 274.14 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 6487597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).