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

C16H21NO2S — CID 58680092

IUPAC(3R)-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-/m1/s1
InChIKeySBQMYJKRXOPRID-OAHLLOKOSA-N
MW291.42 g/mol
LogP2.53
Rot. Bonds6

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

(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol (PubChem CID 58680092) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
PubChem CID58680092
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3R)-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-/m1/s1
InChIKeySBQMYJKRXOPRID-OAHLLOKOSA-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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Related Compounds

(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680084
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid
CID 66588433
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate
CID 172697943
bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride
CID 160627685
bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid
CID 158692371
bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
CID 66588412
1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 139810877
[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
CID 86597344
1-[2-[2-(1-benzofuran-5-yl)ethoxy]ethyl]piperidin-3-ol
CID 23107075
1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol
CID 163965973
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine
CID 139810904
3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid
CID 157227874

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol (CID 58680092) is (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol is O[C@@H]1CCN(CCOCCc2ccc3ccsc3c2)C1.
What is the InChIKey of (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol?
The InChIKey is SBQMYJKRXOPRID-OAHLLOKOSA-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-/m1/s1.
What are the key properties of (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol?
(3R)-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 (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 58680092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).