2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

C26H35NO6S — CID 44516936

About 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (PubChem CID 44516936) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 44516936
• Molecular Formula: C26H35NO6S
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
• SMILES: CCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2CCCc2ccc(C(=O)OCCO)s2)cc1
• InChI: InChI=1S/C26H35NO6S/c1-2-3-4-8-22(29)18-9-11-19(12-10-18)27-21(23(30)17-25(27)31)7-5-6-20-13-14-24(34-20)26(32)33-16-15-28/h9-14,21-23,28-30H,2-8,15-17H2,1H3/t21-,22?,23+/m0/s1
• InChIKey: SYBCGMWNIKTQON-OCESARCHSA-N
• XLogP: 4.00
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (CID 44516936) is 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is CCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2CCCc2ccc(C(=O)OCCO)s2)cc1.

What is the InChIKey of 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The InChIKey is SYBCGMWNIKTQON-OCESARCHSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-2-3-4-8-22(29)18-9-11-19(12-10-18)27-21(23(30)17-25(27)31)7-5-6-20-13-14-24(34-20)26(32)33-16-15-28/h9-14,21-23,28-30H,2-8,15-17H2,1H3/t21-,22?,23+/m0/s1.

What are the key properties of 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate has a molecular weight of 489.63 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 44516936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).