5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid

C9H7NO3S — CID 96615542

IUPAC5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid
SMILESCn1c(C=O)cc2cc(C(=O)O)sc21
InChIInChI=1S/C9H7NO3S/c1-10-6(4-11)2-5-3-7(9(12)13)14-8(5)10/h2-4H,1H3,(H,12,13)
InChIKeyNIFGEPBFUFYILB-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.75
Rot. Bonds2

About 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid

5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid (PubChem CID 96615542) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid
PubChem CID96615542
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid
SMILESCn1c(C=O)cc2cc(C(=O)O)sc21
InChIInChI=1S/C9H7NO3S/c1-10-6(4-11)2-5-3-7(9(12)13)14-8(5)10/h2-4H,1H3,(H,12,13)
InChIKeyNIFGEPBFUFYILB-UHFFFAOYSA-N
XLogP1.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid (CID 96615542) is 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid is Cn1c(C=O)cc2cc(C(=O)O)sc21.
What is the InChIKey of 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid?
The InChIKey is NIFGEPBFUFYILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-10-6(4-11)2-5-3-7(9(12)13)14-8(5)10/h2-4H,1H3,(H,12,13).
What are the key properties of 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid?
5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid has a molecular weight of 209.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-6-methylthieno[2,3-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 96615542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).