1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride

C16H24ClNO2S — CID 3076656

IUPAC1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride
SMILESCN(C)CCCCOCC(O)c1ccc2sccc2c1.Cl
InChIInChI=1S/C16H23NO2S.ClH/c1-17(2)8-3-4-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16;/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3;1H
InChIKeyUFBGTYARJXZHJJ-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.71
Rot. Bonds8

About 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride

1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride (PubChem CID 3076656) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride
PubChem CID3076656
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride
SMILESCN(C)CCCCOCC(O)c1ccc2sccc2c1.Cl
InChIInChI=1S/C16H23NO2S.ClH/c1-17(2)8-3-4-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16;/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3;1H
InChIKeyUFBGTYARJXZHJJ-UHFFFAOYSA-N
XLogP3.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride?
The IUPAC name of 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride (CID 3076656) is 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride is CN(C)CCCCOCC(O)c1ccc2sccc2c1.Cl.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride?
The InChIKey is UFBGTYARJXZHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S.ClH/c1-17(2)8-3-4-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16;/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3;1H.
What are the key properties of 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride?
1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride has a molecular weight of 329.89 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol;hydrochloride is sourced from PubChem (CID 3076656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).