2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid

C22H21NO4S — CID 24957934

IUPAC2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid
SMILESCN(CCOc1ccc(-c2ccccc2)cc1C(=O)c1cccs1)CC(=O)O
InChIInChI=1S/C22H21NO4S/c1-23(15-21(24)25)11-12-27-19-10-9-17(16-6-3-2-4-7-16)14-18(19)22(26)20-8-5-13-28-20/h2-10,13-14H,11-12,15H2,1H3,(H,24,25)
InChIKeyAMPNJMLWBARVGL-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.04
Rot. Bonds9

About 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid

2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid (PubChem CID 24957934) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid
PubChem CID24957934
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid
SMILESCN(CCOc1ccc(-c2ccccc2)cc1C(=O)c1cccs1)CC(=O)O
InChIInChI=1S/C22H21NO4S/c1-23(15-21(24)25)11-12-27-19-10-9-17(16-6-3-2-4-7-16)14-18(19)22(26)20-8-5-13-28-20/h2-10,13-14H,11-12,15H2,1H3,(H,24,25)
InChIKeyAMPNJMLWBARVGL-UHFFFAOYSA-N
XLogP4.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid (CID 24957934) is 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid is CN(CCOc1ccc(-c2ccccc2)cc1C(=O)c1cccs1)CC(=O)O.
What is the InChIKey of 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid?
The InChIKey is AMPNJMLWBARVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-23(15-21(24)25)11-12-27-19-10-9-17(16-6-3-2-4-7-16)14-18(19)22(26)20-8-5-13-28-20/h2-10,13-14H,11-12,15H2,1H3,(H,24,25).
What are the key properties of 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid?
2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetic acid is sourced from PubChem (CID 24957934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).