3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid

C13H15NO2S — CID 754331

IUPAC3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C13H15NO2S/c1-7-5-6-8(2)14(7)11-9(3)10(4)17-12(11)13(15)16/h5-6H,1-4H3,(H,15,16)
InChIKeyFJEQPPDVCVKRQF-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.47
Rot. Bonds2

About 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid

3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid (PubChem CID 754331) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid
PubChem CID754331
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C13H15NO2S/c1-7-5-6-8(2)14(7)11-9(3)10(4)17-12(11)13(15)16/h5-6H,1-4H3,(H,15,16)
InChIKeyFJEQPPDVCVKRQF-UHFFFAOYSA-N
XLogP3.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-thiophenecarboxylic acid
CID 2808627
4,5-Dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid
CID 900051
3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid
CID 2808418
4-methyl-3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid
CID 3481483
2,5-Dimethyl-1-[(thiophen-2-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736309
2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2967291
2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethyl-3-thiophenecarboxylic acid
CID 1265683
2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2055729
3-[2-Methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 118707991
3-(2-Cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid
CID 118707992
Thiophene-2-carboxylic acid, 4,5-dimethyl-3-(1-pyrrolyl)-
CID 534188
3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 754329

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid (CID 754331) is 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)c(-n2c(C)ccc2C)c1C.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid?
The InChIKey is FJEQPPDVCVKRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-7-5-6-8(2)14(7)11-9(3)10(4)17-12(11)13(15)16/h5-6H,1-4H3,(H,15,16).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid?
3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 3.47, 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)-4,5-dimethylthiophene-2-carboxylic acid is sourced from PubChem (CID 754331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).