2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid

C21H21NO3S — CID 11405950

IUPAC2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid
SMILESCN(CCOc1ccc(-c2ccccc2)cc1-c1cccs1)CC(=O)O
InChIInChI=1S/C21H21NO3S/c1-22(15-21(23)24)11-12-25-19-10-9-17(16-6-3-2-4-7-16)14-18(19)20-8-5-13-26-20/h2-10,13-14H,11-12,15H2,1H3,(H,23,24)
InChIKeyXNKGZBQFNQDZKQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.48
Rot. Bonds8

About 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid

2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid (PubChem CID 11405950) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid
PubChem CID11405950
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid
SMILESCN(CCOc1ccc(-c2ccccc2)cc1-c1cccs1)CC(=O)O
InChIInChI=1S/C21H21NO3S/c1-22(15-21(23)24)11-12-25-19-10-9-17(16-6-3-2-4-7-16)14-18(19)20-8-5-13-26-20/h2-10,13-14H,11-12,15H2,1H3,(H,23,24)
InChIKeyXNKGZBQFNQDZKQ-UHFFFAOYSA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid (CID 11405950) is 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid is CN(CCOc1ccc(-c2ccccc2)cc1-c1cccs1)CC(=O)O.
What is the InChIKey of 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid?
The InChIKey is XNKGZBQFNQDZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-22(15-21(23)24)11-12-25-19-10-9-17(16-6-3-2-4-7-16)14-18(19)20-8-5-13-26-20/h2-10,13-14H,11-12,15H2,1H3,(H,23,24).
What are the key properties of 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid?
2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid has a molecular weight of 367.47 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(4-phenyl-2-thiophen-2-ylphenoxy)ethyl]amino]acetic acid is sourced from PubChem (CID 11405950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).