3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H31NO5S — CID 10186202

About 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 10186202) has the molecular formula C30H31NO5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 10186202
• Molecular Formula: C30H31NO5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(S(=O)c3ccccc3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C30H31NO5S/c1-3-35-29(30(32)33)21-23-10-14-25(15-11-23)36-20-19-31-22(2)9-18-28(31)24-12-16-27(17-13-24)37(34)26-7-5-4-6-8-26/h4-18,29H,3,19-21H2,1-2H3,(H,32,33)
• InChIKey: AIUPWVGZMRSMSM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 10186202) is 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(S(=O)c3ccccc3)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is AIUPWVGZMRSMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S/c1-3-35-29(30(32)33)21-23-10-14-25(15-11-23)36-20-19-31-22(2)9-18-28(31)24-12-16-27(17-13-24)37(34)26-7-5-4-6-8-26/h4-18,29H,3,19-21H2,1-2H3,(H,32,33).

What are the key properties of 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 517.65 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[4-(benzenesulfinyl)phenyl]-5-methylpyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10186202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).