3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid

C9H8BrNO2S — CID 70690213

IUPAC3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1c(C(=O)O)n(C)c2c(Br)csc12
InChIInChI=1S/C9H8BrNO2S/c1-4-6(9(12)13)11(2)7-5(10)3-14-8(4)7/h3H,1-2H3,(H,12,13)
InChIKeyDYAZHSFEBDLHMN-UHFFFAOYSA-N
MW274.14 g/mol
LogP3.01
Rot. Bonds1

About 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid

3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 70690213) has the molecular formula C9H8BrNO2S and a molecular weight of 274.14 g/mol. Its IUPAC name is 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID70690213
Molecular FormulaC9H8BrNO2S
Molecular Weight274.14 g/mol
Exact Mass272.95
IUPAC Name3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1c(C(=O)O)n(C)c2c(Br)csc12
InChIInChI=1S/C9H8BrNO2S/c1-4-6(9(12)13)11(2)7-5(10)3-14-8(4)7/h3H,1-2H3,(H,12,13)
InChIKeyDYAZHSFEBDLHMN-UHFFFAOYSA-N
XLogP3.01
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid (CID 70690213) is 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid is Cc1c(C(=O)O)n(C)c2c(Br)csc12.
What is the InChIKey of 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is DYAZHSFEBDLHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2S/c1-4-6(9(12)13)11(2)7-5(10)3-14-8(4)7/h3H,1-2H3,(H,12,13).
What are the key properties of 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid?
3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 274.14 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,6-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 70690213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).