3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

C15H19NO2S — CID 894226

IUPAC3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C15H19NO2S/c1-11(2)10-16-12(6-8-15(17)18)5-7-13(16)14-4-3-9-19-14/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,17,18)
InChIKeyNDSWUSHBIQORRV-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.89
Rot. Bonds6

About 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 894226) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID894226
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C15H19NO2S/c1-11(2)10-16-12(6-8-15(17)18)5-7-13(16)14-4-3-9-19-14/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,17,18)
InChIKeyNDSWUSHBIQORRV-UHFFFAOYSA-N
XLogP3.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-phenylethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 893906
3-[1-(carboxymethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 707450
3-(1-Propyl-5-thiophen-2-yl-1H-pyrrol-2-yl)-propionic acid
CID 649173
3-(1-(3,4-dimethylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl)propanoic acid
CID 707498
3-[1-butyl-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 2056466
3-[1-(3-Methoxypropyl)-5-thiophen-2-yl-2-pyrrolyl]propanoic acid
CID 2224382
3-[1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 4260776
3-[2-(2-Carboxy-ethyl)-5-thiophen-2-yl-pyrrol-1-yl]-propionic acid
CID 650763
MgrA inhibitor, 4
CID 1478087
3-[1-(3-acetylphenyl)-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 894054
3-[1-(2-methoxyethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 2301810
3-[1-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 2969873

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 894226) is 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is CC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1.
What is the InChIKey of 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is NDSWUSHBIQORRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11(2)10-16-12(6-8-15(17)18)5-7-13(16)14-4-3-9-19-14/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 277.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 894226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).