6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid

C8H4INO4S — CID 170781449

IUPAC6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid
SMILESO=C(O)c1cc2c(s1)c(I)cn2C(=O)O
InChIInChI=1S/C8H4INO4S/c9-3-2-10(8(13)14)4-1-5(7(11)12)15-6(3)4/h1-2H,(H,11,12)(H,13,14)
InChIKeyWMIYQARQACVCAC-UHFFFAOYSA-N
MW337.09 g/mol
LogP2.53
Rot. Bonds1

About 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid

6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid (PubChem CID 170781449) has the molecular formula C8H4INO4S and a molecular weight of 337.09 g/mol. Its IUPAC name is 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid
PubChem CID170781449
Molecular FormulaC8H4INO4S
Molecular Weight337.09 g/mol
Exact Mass336.89
IUPAC Name6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid
SMILESO=C(O)c1cc2c(s1)c(I)cn2C(=O)O
InChIInChI=1S/C8H4INO4S/c9-3-2-10(8(13)14)4-1-5(7(11)12)15-6(3)4/h1-2H,(H,11,12)(H,13,14)
InChIKeyWMIYQARQACVCAC-UHFFFAOYSA-N
XLogP2.53
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid?
The IUPAC name of 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid (CID 170781449) is 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid is O=C(O)c1cc2c(s1)c(I)cn2C(=O)O.
What is the InChIKey of 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid?
The InChIKey is WMIYQARQACVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4INO4S/c9-3-2-10(8(13)14)4-1-5(7(11)12)15-6(3)4/h1-2H,(H,11,12)(H,13,14).
What are the key properties of 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid?
6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid has a molecular weight of 337.09 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodothieno[3,2-b]pyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 170781449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).