3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid

C28H29NO7S — CID 67711250

About 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid

3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid (PubChem CID 67711250) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid
• PubChem CID: 67711250
• Molecular Formula: C28H29NO7S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.17
• IUPAC Name: 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid
• SMILES: COc1ccc(CCCCOc2ccc(SC(O)Cc3cccc(C(=O)O)c3)nc2C=CC(=O)O)cc1
• InChI: InChI=1S/C28H29NO7S/c1-35-22-10-8-19(9-11-22)5-2-3-16-36-24-13-14-25(29-23(24)12-15-26(30)31)37-27(32)18-20-6-4-7-21(17-20)28(33)34/h4,6-15,17,27,32H,2-3,5,16,18H2,1H3,(H,30,31)(H,33,34)
• InChIKey: MSUWDEUNZQQKOL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid?

The IUPAC name of 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid (CID 67711250) is 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid.

What is the SMILES notation for 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid?

The canonical SMILES for 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid is COc1ccc(CCCCOc2ccc(SC(O)Cc3cccc(C(=O)O)c3)nc2C=CC(=O)O)cc1.

What is the InChIKey of 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid?

The InChIKey is MSUWDEUNZQQKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7S/c1-35-22-10-8-19(9-11-22)5-2-3-16-36-24-13-14-25(29-23(24)12-15-26(30)31)37-27(32)18-20-6-4-7-21(17-20)28(33)34/h4,6-15,17,27,32H,2-3,5,16,18H2,1H3,(H,30,31)(H,33,34).

What are the key properties of 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid?

3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid has a molecular weight of 523.61 g/mol, XLogP of 4.94, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid is sourced from PubChem (CID 67711250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).