2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid

C13H13NO4S — CID 54195315

IUPAC2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid
SMILESCOC(=O)c1cccn1C(Cc1cccs1)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-18-13(17)10-5-2-6-14(10)11(12(15)16)8-9-4-3-7-19-9/h2-7,11H,8H2,1H3,(H,15,16)
InChIKeyPLJRUYXAUAVTAH-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.20
Rot. Bonds5

About 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid

2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid (PubChem CID 54195315) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid
PubChem CID54195315
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid
SMILESCOC(=O)c1cccn1C(Cc1cccs1)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-18-13(17)10-5-2-6-14(10)11(12(15)16)8-9-4-3-7-19-9/h2-7,11H,8H2,1H3,(H,15,16)
InChIKeyPLJRUYXAUAVTAH-UHFFFAOYSA-N
XLogP2.20
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid (CID 54195315) is 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid is COC(=O)c1cccn1C(Cc1cccs1)C(=O)O.
What is the InChIKey of 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid?
The InChIKey is PLJRUYXAUAVTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-13(17)10-5-2-6-14(10)11(12(15)16)8-9-4-3-7-19-9/h2-7,11H,8H2,1H3,(H,15,16).
What are the key properties of 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid?
2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 54195315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).