2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid

C12H13NO2S — CID 82083381

IUPAC2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1[nH]c(-c2cccs2)cc1C(=O)O
InChIInChI=1S/C12H13NO2S/c1-7(2)11-8(12(14)15)6-9(13-11)10-4-3-5-16-10/h3-7,13H,1-2H3,(H,14,15)
InChIKeySOTNJOWLORLBMQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.56
Rot. Bonds3

About 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid

2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 82083381) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid
PubChem CID82083381
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1[nH]c(-c2cccs2)cc1C(=O)O
InChIInChI=1S/C12H13NO2S/c1-7(2)11-8(12(14)15)6-9(13-11)10-4-3-5-16-10/h3-7,13H,1-2H3,(H,14,15)
InChIKeySOTNJOWLORLBMQ-UHFFFAOYSA-N
XLogP3.56
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid (CID 82083381) is 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid is CC(C)c1[nH]c(-c2cccs2)cc1C(=O)O.
What is the InChIKey of 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is SOTNJOWLORLBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-7(2)11-8(12(14)15)6-9(13-11)10-4-3-5-16-10/h3-7,13H,1-2H3,(H,14,15).
What are the key properties of 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid?
2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 235.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82083381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).