3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid

C11H11NO2S — CID 2808418

IUPAC3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid
SMILESCc1ccc(C)n1-c1ccsc1C(=O)O
InChIInChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)9-5-6-15-10(9)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyISEFROSMDUZELK-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.85
Rot. Bonds2

About 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid

3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid (PubChem CID 2808418) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid
PubChem CID2808418
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid
SMILESCc1ccc(C)n1-c1ccsc1C(=O)O
InChIInChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)9-5-6-15-10(9)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyISEFROSMDUZELK-UHFFFAOYSA-N
XLogP2.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid (CID 2808418) is 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid is Cc1ccc(C)n1-c1ccsc1C(=O)O.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid?
The InChIKey is ISEFROSMDUZELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)9-5-6-15-10(9)11(13)14/h3-6H,1-2H3,(H,13,14).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid?
3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid has a molecular weight of 221.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 2808418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).