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

C15H19NO3S — CID 2224382

IUPAC3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C15H19NO3S/c1-19-10-3-9-16-12(6-8-15(17)18)5-7-13(16)14-4-2-11-20-14/h2,4-5,7,11H,3,6,8-10H2,1H3,(H,17,18)
InChIKeyUHWDVVGLOOPKRS-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.27
Rot. Bonds8

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

3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 2224382) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID2224382
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C15H19NO3S/c1-19-10-3-9-16-12(6-8-15(17)18)5-7-13(16)14-4-2-11-20-14/h2,4-5,7,11H,3,6,8-10H2,1H3,(H,17,18)
InChIKeyUHWDVVGLOOPKRS-UHFFFAOYSA-N
XLogP3.27
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 2224382) is 3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is COCCCn1c(CCC(=O)O)ccc1-c1cccs1.
What is the InChIKey of 3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is UHWDVVGLOOPKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-19-10-3-9-16-12(6-8-15(17)18)5-7-13(16)14-4-2-11-20-14/h2,4-5,7,11H,3,6,8-10H2,1H3,(H,17,18).
What are the key properties of 3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxypropyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2224382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).