bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate

C34H40N2O6S2 — CID 66588412

IUPACbis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
SMILESO=C(OC1CCN(CCOCCc2ccc3sccc3c2)C1)C(=O)OC1CCN(CCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C34H40N2O6S2/c37-33(41-29-5-11-35(23-29)13-17-39-15-7-25-1-3-31-27(21-25)9-19-43-31)34(38)42-30-6-12-36(24-30)14-18-40-16-8-26-2-4-32-28(22-26)10-20-44-32/h1-4,9-10,19-22,29-30H,5-8,11-18,23-24H2
InChIKeyYAEVIDAEUGWZSL-UHFFFAOYSA-N
MW636.84 g/mol
LogP5.17
Rot. Bonds14

About bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate

bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate (PubChem CID 66588412) has the molecular formula C34H40N2O6S2 and a molecular weight of 636.84 g/mol. Its IUPAC name is bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate.

Molecular Properties

Compound Namebis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
PubChem CID66588412
Molecular FormulaC34H40N2O6S2
Molecular Weight636.84 g/mol
Exact Mass636.23
IUPAC Namebis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
SMILESO=C(OC1CCN(CCOCCc2ccc3sccc3c2)C1)C(=O)OC1CCN(CCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C34H40N2O6S2/c37-33(41-29-5-11-35(23-29)13-17-39-15-7-25-1-3-31-27(21-25)9-19-43-31)34(38)42-30-6-12-36(24-30)14-18-40-16-8-26-2-4-32-28(22-26)10-20-44-32/h1-4,9-10,19-22,29-30H,5-8,11-18,23-24H2
InChIKeyYAEVIDAEUGWZSL-UHFFFAOYSA-N
XLogP5.17
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate?
The IUPAC name of bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate (CID 66588412) is bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate.
What is the SMILES notation for bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate?
The canonical SMILES for bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate is O=C(OC1CCN(CCOCCc2ccc3sccc3c2)C1)C(=O)OC1CCN(CCOCCc2ccc3sccc3c2)C1.
What is the InChIKey of bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate?
The InChIKey is YAEVIDAEUGWZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O6S2/c37-33(41-29-5-11-35(23-29)13-17-39-15-7-25-1-3-31-27(21-25)9-19-43-31)34(38)42-30-6-12-36(24-30)14-18-40-16-8-26-2-4-32-28(22-26)10-20-44-32/h1-4,9-10,19-22,29-30H,5-8,11-18,23-24H2.
What are the key properties of bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate?
bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate has a molecular weight of 636.84 g/mol, XLogP of 5.17, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate is sourced from PubChem (CID 66588412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).