2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid

C23H27NO6S — CID 22666528

IUPAC2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCN(CCOCCc1ccc2sccc2c1)Cc1ccccc1
InChIInChI=1S/C21H25NO2S.C2H2O4/c23-12-10-22(17-19-4-2-1-3-5-19)11-14-24-13-8-18-6-7-21-20(16-18)9-15-25-21;3-1(4)2(5)6/h1-7,9,15-16,23H,8,10-14,17H2;(H,3,4)(H,5,6)
InChIKeySDYSHBXDQIGOQJ-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.11
Rot. Bonds10

About 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid

2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid (PubChem CID 22666528) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid
PubChem CID22666528
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCN(CCOCCc1ccc2sccc2c1)Cc1ccccc1
InChIInChI=1S/C21H25NO2S.C2H2O4/c23-12-10-22(17-19-4-2-1-3-5-19)11-14-24-13-8-18-6-7-21-20(16-18)9-15-25-21;3-1(4)2(5)6/h1-7,9,15-16,23H,8,10-14,17H2;(H,3,4)(H,5,6)
InChIKeySDYSHBXDQIGOQJ-UHFFFAOYSA-N
XLogP3.11
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-ethylamino]ethanol
CID 22666350
2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride
CID 22666508
2-[2-(1-benzothiophen-5-yl)ethoxy]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 139922968
2-[3-(1-benzothiophen-5-yl)propoxy]-N,N-diethylacetamide
CID 22666560
2-[2-[2-aminoethyl(benzyl)amino]ethoxy]ethanol
CID 61069966
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
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
4-[benzyl-[2-(2-methoxyethoxy)ethyl]amino]butan-1-ol
CID 122198142
N'-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-N-methylethane-1,2-diamine
CID 139922986
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid
CID 66588435
[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
CID 86597344
2-[benzyl-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]amino]ethanol
CID 62114609

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid?
The IUPAC name of 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid (CID 22666528) is 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid is O=C(O)C(=O)O.OCCN(CCOCCc1ccc2sccc2c1)Cc1ccccc1.
What is the InChIKey of 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid?
The InChIKey is SDYSHBXDQIGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S.C2H2O4/c23-12-10-22(17-19-4-2-1-3-5-19)11-14-24-13-8-18-6-7-21-20(16-18)9-15-25-21;3-1(4)2(5)6/h1-7,9,15-16,23H,8,10-14,17H2;(H,3,4)(H,5,6).
What are the key properties of 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid?
2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid has a molecular weight of 445.54 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid is sourced from PubChem (CID 22666528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).