3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

C8H6BrNO2S — CID 70692387

IUPAC3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c(Br)csc12
InChIInChI=1S/C8H6BrNO2S/c1-3-5(8(11)12)10-6-4(9)2-13-7(3)6/h2,10H,1H3,(H,11,12)
InChIKeyAIKGKRKSYRMDMT-UHFFFAOYSA-N
MW260.11 g/mol
LogP3.00
Rot. Bonds1

About 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 70692387) has the molecular formula C8H6BrNO2S and a molecular weight of 260.11 g/mol. Its IUPAC name is 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID70692387
Molecular FormulaC8H6BrNO2S
Molecular Weight260.11 g/mol
Exact Mass258.93
IUPAC Name3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c(Br)csc12
InChIInChI=1S/C8H6BrNO2S/c1-3-5(8(11)12)10-6-4(9)2-13-7(3)6/h2,10H,1H3,(H,11,12)
InChIKeyAIKGKRKSYRMDMT-UHFFFAOYSA-N
XLogP3.00
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (CID 70692387) is 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is Cc1c(C(=O)O)[nH]c2c(Br)csc12.
What is the InChIKey of 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is AIKGKRKSYRMDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2S/c1-3-5(8(11)12)10-6-4(9)2-13-7(3)6/h2,10H,1H3,(H,11,12).
What are the key properties of 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 260.11 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 70692387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).