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

C16H15NO3S — CID 894312

IUPAC3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1
InChIInChI=1S/C16H15NO3S/c18-16(19)8-6-12-5-7-14(15-4-2-10-21-15)17(12)11-13-3-1-9-20-13/h1-5,7,9-10H,6,8,11H2,(H,18,19)
InChIKeyUDMQNQFATPBFQS-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.88
Rot. Bonds6

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

3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 894312) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID894312
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1
InChIInChI=1S/C16H15NO3S/c18-16(19)8-6-12-5-7-14(15-4-2-10-21-15)17(12)11-13-3-1-9-20-13/h1-5,7,9-10H,6,8,11H2,(H,18,19)
InChIKeyUDMQNQFATPBFQS-UHFFFAOYSA-N
XLogP3.88
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 894312) is 3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1.
What is the InChIKey of 3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is UDMQNQFATPBFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-16(19)8-6-12-5-7-14(15-4-2-10-21-15)17(12)11-13-3-1-9-20-13/h1-5,7,9-10H,6,8,11H2,(H,18,19).
What are the key properties of 3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 894312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).