1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate

C16H23NO3S — CID 172697943

IUPAC1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate
SMILESO.OC1CCN(CCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C16H21NO2S.H2O/c18-15-3-6-17(12-15)7-9-19-8-4-13-1-2-16-14(11-13)5-10-20-16;/h1-2,5,10-11,15,18H,3-4,6-9,12H2;1H2
InChIKeyCOOJYXMHBUMVBG-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.70
Rot. Bonds6

About 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate

1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate (PubChem CID 172697943) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate.

Molecular Properties

Compound Name1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate
PubChem CID172697943
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate
SMILESO.OC1CCN(CCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C16H21NO2S.H2O/c18-15-3-6-17(12-15)7-9-19-8-4-13-1-2-16-14(11-13)5-10-20-16;/h1-2,5,10-11,15,18H,3-4,6-9,12H2;1H2
InChIKeyCOOJYXMHBUMVBG-UHFFFAOYSA-N
XLogP1.70
TPSA64.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate?
The IUPAC name of 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate (CID 172697943) is 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate.
What is the SMILES notation for 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate?
The canonical SMILES for 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate is O.OC1CCN(CCOCCc2ccc3sccc3c2)C1.
What is the InChIKey of 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate?
The InChIKey is COOJYXMHBUMVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S.H2O/c18-15-3-6-17(12-15)7-9-19-8-4-13-1-2-16-14(11-13)5-10-20-16;/h1-2,5,10-11,15,18H,3-4,6-9,12H2;1H2.
What are the key properties of 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate?
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate has a molecular weight of 309.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate is sourced from PubChem (CID 172697943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).