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

C14H19BrClNO2S — CID 18691593

IUPAC1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride
SMILESCN(C)CCOCC(O)c1ccc2sccc2c1Br.Cl
InChIInChI=1S/C14H18BrNO2S.ClH/c1-16(2)6-7-18-9-12(17)10-3-4-13-11(14(10)15)5-8-19-13;/h3-5,8,12,17H,6-7,9H2,1-2H3;1H
InChIKeyHVWWQVYJXJJKEY-UHFFFAOYSA-N
MW380.74 g/mol
LogP3.70
Rot. Bonds6

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

1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride (PubChem CID 18691593) has the molecular formula C14H19BrClNO2S and a molecular weight of 380.74 g/mol. Its IUPAC name is 1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride
PubChem CID18691593
Molecular FormulaC14H19BrClNO2S
Molecular Weight380.74 g/mol
Exact Mass379.00
IUPAC Name1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride
SMILESCN(C)CCOCC(O)c1ccc2sccc2c1Br.Cl
InChIInChI=1S/C14H18BrNO2S.ClH/c1-16(2)6-7-18-9-12(17)10-3-4-13-11(14(10)15)5-8-19-13;/h3-5,8,12,17H,6-7,9H2,1-2H3;1H
InChIKeyHVWWQVYJXJJKEY-UHFFFAOYSA-N
XLogP3.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 53.70
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-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride?
The IUPAC name of 1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride (CID 18691593) is 1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride.
What is the SMILES notation for 1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride?
The canonical SMILES for 1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride is CN(C)CCOCC(O)c1ccc2sccc2c1Br.Cl.
What is the InChIKey of 1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride?
The InChIKey is HVWWQVYJXJJKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S.ClH/c1-16(2)6-7-18-9-12(17)10-3-4-13-11(14(10)15)5-8-19-13;/h3-5,8,12,17H,6-7,9H2,1-2H3;1H.
What are the key properties of 1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride?
1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride has a molecular weight of 380.74 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-benzothiophen-5-yl)-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride is sourced from PubChem (CID 18691593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).