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

C16H19NO3S — CID 2969873

IUPAC3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1CC1CCCO1
InChIInChI=1S/C16H19NO3S/c18-16(19)8-6-12-5-7-14(15-4-2-10-21-15)17(12)11-13-3-1-9-20-13/h2,4-5,7,10,13H,1,3,6,8-9,11H2,(H,18,19)
InChIKeyCVJKRURZMFGANZ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.41
Rot. Bonds6

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

3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 2969873) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID2969873
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1CC1CCCO1
InChIInChI=1S/C16H19NO3S/c18-16(19)8-6-12-5-7-14(15-4-2-10-21-15)17(12)11-13-3-1-9-20-13/h2,4-5,7,10,13H,1,3,6,8-9,11H2,(H,18,19)
InChIKeyCVJKRURZMFGANZ-UHFFFAOYSA-N
XLogP3.41
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.41
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-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 2969873) is 3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2cccs2)n1CC1CCCO1.
What is the InChIKey of 3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is CVJKRURZMFGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-16(19)8-6-12-5-7-14(15-4-2-10-21-15)17(12)11-13-3-1-9-20-13/h2,4-5,7,10,13H,1,3,6,8-9,11H2,(H,18,19).
What are the key properties of 3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2969873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).