[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride

C24H24ClNOS — CID 23802

IUPAC[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride
SMILESOC(C[NH+](Cc1ccccc1)Cc1ccccc1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C24H23NOS.ClH/c26-23(22-18-27-24-14-8-7-13-21(22)24)17-25(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20;/h1-14,18,23,26H,15-17H2;1H
InChIKeyUMGKGASRVZWTRM-UHFFFAOYSA-N
MW409.98 g/mol
LogP1.22
Rot. Bonds7

About [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride

[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride (PubChem CID 23802) has the molecular formula C24H24ClNOS and a molecular weight of 409.98 g/mol. Its IUPAC name is [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride.

Molecular Properties

Compound Name[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride
PubChem CID23802
Molecular FormulaC24H24ClNOS
Molecular Weight409.98 g/mol
Exact Mass409.13
IUPAC Name[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride
SMILESOC(C[NH+](Cc1ccccc1)Cc1ccccc1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C24H23NOS.ClH/c26-23(22-18-27-24-14-8-7-13-21(22)24)17-25(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20;/h1-14,18,23,26H,15-17H2;1H
InChIKeyUMGKGASRVZWTRM-UHFFFAOYSA-N
XLogP1.22
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Phenyl-2-[(thiophen-2-ylmethyl)-amino]-ethanol
CID 2809735
2-[(5-Methyl-thiophen-2-ylmethyl)-amino]-1-phenyl-ethanol
CID 6461664
1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
CID 66572162
1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
CID 66572393
2-[(3-Methyl-thiophen-2-ylmethyl)-amino]-1-phenyl-ethanol
CID 6473033
Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-(2-hydroxy-2-phenylethyl)-, monohydrochloride
CID 3041278
1-(1-Benzothien-3-yl)-2-(4-morpholinyl)ethanol
CID 23723140
Benzo(b)thiophene-3-methanol, alpha-(pyrrolidinomethyl)-, hydrochloride
CID 23800
1-(1-Benzothiophen-3-yl)-2-(piperidin-1-yl)ethan-1-ol--hydrogen chloride (1/1)
CID 23864
1-(1-Benzothiophen-3-yl)-2-(morpholin-4-yl)ethan-1-ol--hydrogen chloride (1/1)
CID 23869
1-(1-Benzothiophen-3-yl)-2-morpholin-4-ylethanol
CID 23870
2-{[(3-Methyl-2-thienyl)methyl]amino}-1-phenylethanol
CID 4722461

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride?
The IUPAC name of [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride (CID 23802) is [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride.
What is the SMILES notation for [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride?
The canonical SMILES for [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride is OC(C[NH+](Cc1ccccc1)Cc1ccccc1)c1csc2ccccc12.[Cl-].
What is the InChIKey of [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride?
The InChIKey is UMGKGASRVZWTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NOS.ClH/c26-23(22-18-27-24-14-8-7-13-21(22)24)17-25(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20;/h1-14,18,23,26H,15-17H2;1H.
What are the key properties of [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride?
[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride has a molecular weight of 409.98 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium chloride is sourced from PubChem (CID 23802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).