4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid

C8H5NO3S — CID 96622829

IUPAC4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid
SMILESO=Cc1c[nH]c2sc(C(=O)O)cc12
InChIInChI=1S/C8H5NO3S/c10-3-4-2-9-7-5(4)1-6(13-7)8(11)12/h1-3,9H,(H,11,12)
InChIKeyJEMAFUAWUFNWRK-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.74
Rot. Bonds2

About 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid

4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid (PubChem CID 96622829) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid
PubChem CID96622829
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid
SMILESO=Cc1c[nH]c2sc(C(=O)O)cc12
InChIInChI=1S/C8H5NO3S/c10-3-4-2-9-7-5(4)1-6(13-7)8(11)12/h1-3,9H,(H,11,12)
InChIKeyJEMAFUAWUFNWRK-UHFFFAOYSA-N
XLogP1.74
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-3-formyl-1H-indole-5-carboxylic acid
CID 83948058
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
3-(3-formyl-1H-indol-5-yl)benzoic acid
CID 4186391
5-phenyl-6H-thieno[2,3-b]pyrrole-2,4-dicarboxylic acid
CID 141109654
methyl 5-bromo-3-formyl-1H-indole-7-carboxylate
CID 131523033
2-ethyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
CID 19100425
6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 70982820
thiophene-2,5-dicarboxylic acid;dihydrochloride
CID 68502106
7-bromo-5-hydroxy-1H-indole-3-carbaldehyde
CID 123309873
6-bromo-4-chloro-1-benzothiophene-2-carboxylic acid
CID 71417897
5-bromo-7-methyl-1H-indole-3-carbaldehyde
CID 21102199
5-chloro-6-hydroxy-1H-indole-3-carbaldehyde
CID 123762927

Frequently Asked Questions

What is the IUPAC name of 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid (CID 96622829) is 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid is O=Cc1c[nH]c2sc(C(=O)O)cc12.
What is the InChIKey of 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid?
The InChIKey is JEMAFUAWUFNWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c10-3-4-2-9-7-5(4)1-6(13-7)8(11)12/h1-3,9H,(H,11,12).
What are the key properties of 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid?
4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid has a molecular weight of 195.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 96622829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).