2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid

C12H13NO2S — CID 2736309

IUPAC2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1cccs1
InChIInChI=1S/C12H13NO2S/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyMYRBXKXOHIDTFU-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.91
Rot. Bonds3

About 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid (PubChem CID 2736309) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid
PubChem CID2736309
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1cccs1
InChIInChI=1S/C12H13NO2S/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyMYRBXKXOHIDTFU-UHFFFAOYSA-N
XLogP2.91
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid (CID 2736309) is 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1Cc1cccs1.
What is the InChIKey of 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid?
The InChIKey is MYRBXKXOHIDTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid has a molecular weight of 235.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 2736309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).