1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol

C18H23NO2S — CID 163965973

IUPAC1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol
SMILESOC1CCN(/C=C/COCCc2ccc3sccc3c2)CC1
InChIInChI=1S/C18H23NO2S/c20-17-4-9-19(10-5-17)8-1-11-21-12-6-15-2-3-18-16(14-15)7-13-22-18/h1-3,7-8,13-14,17,20H,4-6,9-12H2/b8-1+
InChIKeySLULIMLUNSNJGE-UNXLUWIOSA-N
MW317.45 g/mol
LogP3.43
Rot. Bonds6

About 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol

1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol (PubChem CID 163965973) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol
PubChem CID163965973
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol
SMILESOC1CCN(/C=C/COCCc2ccc3sccc3c2)CC1
InChIInChI=1S/C18H23NO2S/c20-17-4-9-19(10-5-17)8-1-11-21-12-6-15-2-3-18-16(14-15)7-13-22-18/h1-3,7-8,13-14,17,20H,4-6,9-12H2/b8-1+
InChIKeySLULIMLUNSNJGE-UNXLUWIOSA-N
XLogP3.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.43
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

1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate
CID 172697943
(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
CID 58680092
bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
CID 66588412
N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine
CID 139810911
[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
CID 86597344
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid
CID 66588433
1-[2-(1-benzothiophen-5-yl)ethoxy]-N-methylpropan-2-amine
CID 141030590
bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate
CID 91127899
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid
CID 66588435
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 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol?
The IUPAC name of 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol (CID 163965973) is 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol.
What is the SMILES notation for 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol?
The canonical SMILES for 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol is OC1CCN(/C=C/COCCc2ccc3sccc3c2)CC1.
What is the InChIKey of 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol?
The InChIKey is SLULIMLUNSNJGE-UNXLUWIOSA-N. The full InChI is InChI=1S/C18H23NO2S/c20-17-4-9-19(10-5-17)8-1-11-21-12-6-15-2-3-18-16(14-15)7-13-22-18/h1-3,7-8,13-14,17,20H,4-6,9-12H2/b8-1+.
What are the key properties of 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol?
1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol has a molecular weight of 317.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol is sourced from PubChem (CID 163965973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).