4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid

C11H11NO2S — CID 900051

IUPAC4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid
SMILESCc1sc(-n2cccc2)c(C(=O)O)c1C
InChIInChI=1S/C11H11NO2S/c1-7-8(2)15-10(9(7)11(13)14)12-5-3-4-6-12/h3-6H,1-2H3,(H,13,14)
InChIKeyDFPDCVOFPAYSKG-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.85
Rot. Bonds2

About 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid

4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid (PubChem CID 900051) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid
PubChem CID900051
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid
SMILESCc1sc(-n2cccc2)c(C(=O)O)c1C
InChIInChI=1S/C11H11NO2S/c1-7-8(2)15-10(9(7)11(13)14)12-5-3-4-6-12/h3-6H,1-2H3,(H,13,14)
InChIKeyDFPDCVOFPAYSKG-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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid (CID 900051) is 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid is Cc1sc(-n2cccc2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid?
The InChIKey is DFPDCVOFPAYSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-8(2)15-10(9(7)11(13)14)12-5-3-4-6-12/h3-6H,1-2H3,(H,13,14).
What are the key properties of 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid?
4,5-dimethyl-2-pyrrol-1-ylthiophene-3-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 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 900051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).