5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid

C17H20FNO5S2 — CID 22246943

IUPAC5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cccc(F)c1
InChIInChI=1S/C17H20FNO5S2/c1-26(22,23)19(10-11-24-14-5-2-4-13(18)12-14)9-3-6-15-7-8-16(25-15)17(20)21/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,20,21)
InChIKeyOLCDKWMMWZNDRT-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.86
Rot. Bonds10

About 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid

5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246943) has the molecular formula C17H20FNO5S2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID22246943
Molecular FormulaC17H20FNO5S2
Molecular Weight401.48 g/mol
Exact Mass401.08
IUPAC Name5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cccc(F)c1
InChIInChI=1S/C17H20FNO5S2/c1-26(22,23)19(10-11-24-14-5-2-4-13(18)12-14)9-3-6-15-7-8-16(25-15)17(20)21/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,20,21)
InChIKeyOLCDKWMMWZNDRT-UHFFFAOYSA-N
XLogP2.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 22246943) is 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is CS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cccc(F)c1.
What is the InChIKey of 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is OLCDKWMMWZNDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO5S2/c1-26(22,23)19(10-11-24-14-5-2-4-13(18)12-14)9-3-6-15-7-8-16(25-15)17(20)21/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,20,21).
What are the key properties of 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3-fluorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).