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

C25H29NO4S — CID 10114122

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

2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10114122) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 10114122
• Molecular Formula: C25H29NO4S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.18
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(CS)cc2)cc1)C(=O)O
• InChI: InChI=1S/C25H29NO4S/c1-3-29-24(25(27)28)16-19-7-11-22(12-8-19)30-15-14-26-18(2)4-13-23(26)21-9-5-20(17-31)6-10-21/h4-13,24,31H,3,14-17H2,1-2H3,(H,27,28)
• InChIKey: CERHYAFQFWXHIS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 60.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid (CID 10114122) is 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(CS)cc2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is CERHYAFQFWXHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-3-29-24(25(27)28)16-19-7-11-22(12-8-19)30-15-14-26-18(2)4-13-23(26)21-9-5-20(17-31)6-10-21/h4-13,24,31H,3,14-17H2,1-2H3,(H,27,28).

What are the key properties of 2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 439.58 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 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-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10114122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).