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

C14H17NO3S — CID 2301810

IUPAC3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C14H17NO3S/c1-18-9-8-15-11(5-7-14(16)17)4-6-12(15)13-3-2-10-19-13/h2-4,6,10H,5,7-9H2,1H3,(H,16,17)
InChIKeyOUPWMGCRMSJGAJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.88
Rot. Bonds7

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

3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 2301810) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID2301810
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C14H17NO3S/c1-18-9-8-15-11(5-7-14(16)17)4-6-12(15)13-3-2-10-19-13/h2-4,6,10H,5,7-9H2,1H3,(H,16,17)
InChIKeyOUPWMGCRMSJGAJ-UHFFFAOYSA-N
XLogP2.88
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-isobutyl-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 894226
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-[2-(2-Carboxy-ethyl)-5-thiophen-2-yl-pyrrol-1-yl]-propionic acid
CID 650763
MgrA inhibitor, 4
CID 1478087
3-[1-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 2969873
3-[1-(4-methylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 3654599
3-[1-(4-ethylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 3654885
Propionic acid, 3-[1-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrol-2-yl]-
CID 707502

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 2301810) is 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is COCCn1c(CCC(=O)O)ccc1-c1cccs1.
What is the InChIKey of 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is OUPWMGCRMSJGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-18-9-8-15-11(5-7-14(16)17)4-6-12(15)13-3-2-10-19-13/h2-4,6,10H,5,7-9H2,1H3,(H,16,17).
What are the key properties of 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2301810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).