1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate

C23H29NO3S — CID 172750678

IUPAC1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate
SMILESO.c1ccc(COC2CN(CCCOCCc3ccc4sccc4c3)C2)cc1
InChIInChI=1S/C23H27NO2S.H2O/c1-2-5-20(6-3-1)18-26-22-16-24(17-22)11-4-12-25-13-9-19-7-8-23-21(15-19)10-14-27-23;/h1-3,5-8,10,14-15,22H,4,9,11-13,16-18H2;1H2
InChIKeyKIEHZYINCDMBAC-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.93
Rot. Bonds10

About 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate

1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate (PubChem CID 172750678) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate.

Molecular Properties

Compound Name1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate
PubChem CID172750678
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate
SMILESO.c1ccc(COC2CN(CCCOCCc3ccc4sccc4c3)C2)cc1
InChIInChI=1S/C23H27NO2S.H2O/c1-2-5-20(6-3-1)18-26-22-16-24(17-22)11-4-12-25-13-9-19-7-8-23-21(15-19)10-14-27-23;/h1-3,5-8,10,14-15,22H,4,9,11-13,16-18H2;1H2
InChIKeyKIEHZYINCDMBAC-UHFFFAOYSA-N
XLogP3.93
TPSA53.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate?
The IUPAC name of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate (CID 172750678) is 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate.
What is the SMILES notation for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate?
The canonical SMILES for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate is O.c1ccc(COC2CN(CCCOCCc3ccc4sccc4c3)C2)cc1.
What is the InChIKey of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate?
The InChIKey is KIEHZYINCDMBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2S.H2O/c1-2-5-20(6-3-1)18-26-22-16-24(17-22)11-4-12-25-13-9-19-7-8-23-21(15-19)10-14-27-23;/h1-3,5-8,10,14-15,22H,4,9,11-13,16-18H2;1H2.
What are the key properties of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate?
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate has a molecular weight of 399.56 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate is sourced from PubChem (CID 172750678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).