2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid

C22H25NO4S — CID 10111550

IUPAC2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2cccs2)cc1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-3-26-20(22(24)25)15-17-7-9-18(10-8-17)27-13-12-23-16(2)6-11-19(23)21-5-4-14-28-21/h4-11,14,20H,3,12-13,15H2,1-2H3,(H,24,25)
InChIKeyCCHGKKSPKOHGCH-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.64
Rot. Bonds10

About 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10111550) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
PubChem CID10111550
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2cccs2)cc1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-3-26-20(22(24)25)15-17-7-9-18(10-8-17)27-13-12-23-16(2)6-11-19(23)21-5-4-14-28-21/h4-11,14,20H,3,12-13,15H2,1-2H3,(H,24,25)
InChIKeyCCHGKKSPKOHGCH-UHFFFAOYSA-N
XLogP4.64
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid (CID 10111550) is 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCn2c(C)ccc2-c2cccs2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is CCHGKKSPKOHGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-26-20(22(24)25)15-17-7-9-18(10-8-17)27-13-12-23-16(2)6-11-19(23)21-5-4-14-28-21/h4-11,14,20H,3,12-13,15H2,1-2H3,(H,24,25).
What are the key properties of 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 399.51 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10111550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).