5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid

C8H4Br2O2S2 — CID 70686064

IUPAC5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2c(Br)c(Br)sc12
InChIInChI=1S/C8H4Br2O2S2/c1-2-4-6(3(9)7(10)14-4)13-5(2)8(11)12/h1H3,(H,11,12)
InChIKeyZMSQXGXARJMLEI-UHFFFAOYSA-N
MW356.06 g/mol
LogP4.49
Rot. Bonds1

About 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid

5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid (PubChem CID 70686064) has the molecular formula C8H4Br2O2S2 and a molecular weight of 356.06 g/mol. Its IUPAC name is 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid
PubChem CID70686064
Molecular FormulaC8H4Br2O2S2
Molecular Weight356.06 g/mol
Exact Mass353.80
IUPAC Name5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2c(Br)c(Br)sc12
InChIInChI=1S/C8H4Br2O2S2/c1-2-4-6(3(9)7(10)14-4)13-5(2)8(11)12/h1H3,(H,11,12)
InChIKeyZMSQXGXARJMLEI-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.06
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid?
The IUPAC name of 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid (CID 70686064) is 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid.
What is the SMILES notation for 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid?
The canonical SMILES for 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2c(Br)c(Br)sc12.
What is the InChIKey of 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid?
The InChIKey is ZMSQXGXARJMLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2O2S2/c1-2-4-6(3(9)7(10)14-4)13-5(2)8(11)12/h1H3,(H,11,12).
What are the key properties of 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid?
5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid has a molecular weight of 356.06 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-3-methylthieno[3,2-b]thiophene-2-carboxylic acid is sourced from PubChem (CID 70686064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).