3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid

C14H17NO2S — CID 649173

IUPAC3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid
SMILESCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C14H17NO2S/c1-2-9-15-11(6-8-14(16)17)5-7-12(15)13-4-3-10-18-13/h3-5,7,10H,2,6,8-9H2,1H3,(H,16,17)
InChIKeyNAKMGQAMBKUJMC-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.64
Rot. Bonds6

About 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid

3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid (PubChem CID 649173) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid
PubChem CID649173
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid
SMILESCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C14H17NO2S/c1-2-9-15-11(6-8-14(16)17)5-7-12(15)13-4-3-10-18-13/h3-5,7,10H,2,6,8-9H2,1H3,(H,16,17)
InChIKeyNAKMGQAMBKUJMC-UHFFFAOYSA-N
XLogP3.64
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid?
The IUPAC name of 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid (CID 649173) is 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid is CCCn1c(CCC(=O)O)ccc1-c1cccs1.
What is the InChIKey of 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid?
The InChIKey is NAKMGQAMBKUJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-2-9-15-11(6-8-14(16)17)5-7-12(15)13-4-3-10-18-13/h3-5,7,10H,2,6,8-9H2,1H3,(H,16,17).
What are the key properties of 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid?
3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid has a molecular weight of 263.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid is sourced from PubChem (CID 649173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).