(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol

C16H21NO2S — CID 58680084

IUPAC(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(CCOCCc2ccc3ccsc3c2)C1
InChIInChI=1S/C16H21NO2S/c18-15-3-6-17(12-15)7-9-19-8-4-13-1-2-14-5-10-20-16(14)11-13/h1-2,5,10-11,15,18H,3-4,6-9,12H2/t15-/m0/s1
InChIKeySBQMYJKRXOPRID-HNNXBMFYSA-N
MW291.42 g/mol
LogP2.53
Rot. Bonds6

About (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol

(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol (PubChem CID 58680084) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
PubChem CID58680084
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(CCOCCc2ccc3ccsc3c2)C1
InChIInChI=1S/C16H21NO2S/c18-15-3-6-17(12-15)7-9-19-8-4-13-1-2-14-5-10-20-16(14)11-13/h1-2,5,10-11,15,18H,3-4,6-9,12H2/t15-/m0/s1
InChIKeySBQMYJKRXOPRID-HNNXBMFYSA-N
XLogP2.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.53
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 (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol (CID 58680084) is (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol is O[C@H]1CCN(CCOCCc2ccc3ccsc3c2)C1.
What is the InChIKey of (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol?
The InChIKey is SBQMYJKRXOPRID-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO2S/c18-15-3-6-17(12-15)7-9-19-8-4-13-1-2-14-5-10-20-16(14)11-13/h1-2,5,10-11,15,18H,3-4,6-9,12H2/t15-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol?
(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol has a molecular weight of 291.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 58680084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).