2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride

C20H30ClNO3S — CID 22666508

IUPAC2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride
SMILESCN(CCOCCc1ccc2sccc2c1)CCOC(=O)C(C)(C)C.Cl
InChIInChI=1S/C20H29NO3S.ClH/c1-20(2,3)19(22)24-13-10-21(4)9-12-23-11-7-16-5-6-18-17(15-16)8-14-25-18;/h5-6,8,14-15H,7,9-13H2,1-4H3;1H
InChIKeySKFBUAHAEZMWTB-UHFFFAOYSA-N
MW399.98 g/mol
LogP4.40
Rot. Bonds9

About 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride

2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride (PubChem CID 22666508) has the molecular formula C20H30ClNO3S and a molecular weight of 399.98 g/mol. Its IUPAC name is 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride
PubChem CID22666508
Molecular FormulaC20H30ClNO3S
Molecular Weight399.98 g/mol
Exact Mass399.16
IUPAC Name2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride
SMILESCN(CCOCCc1ccc2sccc2c1)CCOC(=O)C(C)(C)C.Cl
InChIInChI=1S/C20H29NO3S.ClH/c1-20(2,3)19(22)24-13-10-21(4)9-12-23-11-7-16-5-6-18-17(15-16)8-14-25-18;/h5-6,8,14-15H,7,9-13H2,1-4H3;1H
InChIKeySKFBUAHAEZMWTB-UHFFFAOYSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.98
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride (CID 22666508) is 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride is CN(CCOCCc1ccc2sccc2c1)CCOC(=O)C(C)(C)C.Cl.
What is the InChIKey of 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride?
The InChIKey is SKFBUAHAEZMWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S.ClH/c1-20(2,3)19(22)24-13-10-21(4)9-12-23-11-7-16-5-6-18-17(15-16)8-14-25-18;/h5-6,8,14-15H,7,9-13H2,1-4H3;1H.
What are the key properties of 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride?
2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 399.98 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 22666508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).