bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate

C36H44N2O8S2 — CID 91127899

About bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate

bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate (PubChem CID 91127899) has the molecular formula C36H44N2O8S2 and a molecular weight of 696.89 g/mol. Its IUPAC name is bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate.

Molecular Properties

• Compound Name: bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate
• PubChem CID: 91127899
• Molecular Formula: C36H44N2O8S2
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.25
• IUPAC Name: bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate
• SMILES: O=C(OC1CN(CCCOCCc2ccc3sccc3c2)C1)C(O)C(O)C(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1
• InChI: InChI=1S/C36H44N2O8S2/c39-33(35(41)45-29-21-37(22-29)11-1-13-43-15-7-25-3-5-31-27(19-25)9-17-47-31)34(40)36(42)46-30-23-38(24-30)12-2-14-44-16-8-26-4-6-32-28(20-26)10-18-48-32/h3-6,9-10,17-20,29-30,33-34,39-40H,1-2,7-8,11-16,21-24H2
• InChIKey: PZULMWYHZZRYRK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate?

The IUPAC name of bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate (CID 91127899) is bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate.

What is the SMILES notation for bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate?

The canonical SMILES for bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate is O=C(OC1CN(CCCOCCc2ccc3sccc3c2)C1)C(O)C(O)C(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1.

What is the InChIKey of bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate?

The InChIKey is PZULMWYHZZRYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O8S2/c39-33(35(41)45-29-21-37(22-29)11-1-13-43-15-7-25-3-5-31-27(19-25)9-17-47-31)34(40)36(42)46-30-23-38(24-30)12-2-14-44-16-8-26-4-6-32-28(20-26)10-18-48-32/h3-6,9-10,17-20,29-30,33-34,39-40H,1-2,7-8,11-16,21-24H2.

What are the key properties of bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate?

bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate has a molecular weight of 696.89 g/mol, XLogP of 3.89, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 91127899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).