methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate

C8H6BrNO2S — CID 119031061

IUPACmethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2cc(Br)sc2[nH]1
InChIInChI=1S/C8H6BrNO2S/c1-12-8(11)5-2-4-3-6(9)13-7(4)10-5/h2-3,10H,1H3
InChIKeySORDGAKAVQODMJ-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.78
Rot. Bonds1

About methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate

methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 119031061) has the molecular formula C8H6BrNO2S and a molecular weight of 260.11 g/mol. Its IUPAC name is methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID119031061
Molecular FormulaC8H6BrNO2S
Molecular Weight260.11 g/mol
Exact Mass258.93
IUPAC Namemethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2cc(Br)sc2[nH]1
InChIInChI=1S/C8H6BrNO2S/c1-12-8(11)5-2-4-3-6(9)13-7(4)10-5/h2-3,10H,1H3
InChIKeySORDGAKAVQODMJ-UHFFFAOYSA-N
XLogP2.78
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate (CID 119031061) is methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2cc(Br)sc2[nH]1.
What is the InChIKey of methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is SORDGAKAVQODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2S/c1-12-8(11)5-2-4-3-6(9)13-7(4)10-5/h2-3,10H,1H3.
What are the key properties of methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate?
methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 260.11 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 119031061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).