bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate

C36H42N2O6S2 — CID 66588426

IUPACbis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1)OC1CN(CCCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C36H42N2O6S2/c39-35(43-31-23-37(24-31)13-1-15-41-17-9-27-3-5-33-29(21-27)11-19-45-33)7-8-36(40)44-32-25-38(26-32)14-2-16-42-18-10-28-4-6-34-30(22-28)12-20-46-34/h3-8,11-12,19-22,31-32H,1-2,9-10,13-18,23-26H2/b8-7+
InChIKeyUXUHPTPEZKIVRA-BQYQJAHWSA-N
MW662.87 g/mol
LogP5.73
Rot. Bonds18

About bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate

bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate (PubChem CID 66588426) has the molecular formula C36H42N2O6S2 and a molecular weight of 662.87 g/mol. Its IUPAC name is bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate
PubChem CID66588426
Molecular FormulaC36H42N2O6S2
Molecular Weight662.87 g/mol
Exact Mass662.25
IUPAC Namebis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1)OC1CN(CCCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C36H42N2O6S2/c39-35(43-31-23-37(24-31)13-1-15-41-17-9-27-3-5-33-29(21-27)11-19-45-33)7-8-36(40)44-32-25-38(26-32)14-2-16-42-18-10-28-4-6-34-30(22-28)12-20-46-34/h3-8,11-12,19-22,31-32H,1-2,9-10,13-18,23-26H2/b8-7+
InChIKeyUXUHPTPEZKIVRA-BQYQJAHWSA-N
XLogP5.73
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate?
The IUPAC name of bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate (CID 66588426) is bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1)OC1CN(CCCOCCc2ccc3sccc3c2)C1.
What is the InChIKey of bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate?
The InChIKey is UXUHPTPEZKIVRA-BQYQJAHWSA-N. The full InChI is InChI=1S/C36H42N2O6S2/c39-35(43-31-23-37(24-31)13-1-15-41-17-9-27-3-5-33-29(21-27)11-19-45-33)7-8-36(40)44-32-25-38(26-32)14-2-16-42-18-10-28-4-6-34-30(22-28)12-20-46-34/h3-8,11-12,19-22,31-32H,1-2,9-10,13-18,23-26H2/b8-7+.
What are the key properties of bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate?
bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] (E)-but-2-enedioate has a molecular weight of 662.87 g/mol, XLogP of 5.73, 18 rotatable bonds, 0 hydrogen bond donors, and 10 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] (E)-but-2-enedioate is sourced from PubChem (CID 66588426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).