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

C18H22ClNO6S2 — CID 22246878

IUPAC5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1cc(Cl)cc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C18H22ClNO6S2/c1-25-14-10-13(19)11-15(12-14)26-9-8-20(28(2,23)24)7-3-4-16-5-6-17(27-16)18(21)22/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,21,22)
InChIKeyGIJOTOPEOFHRTB-UHFFFAOYSA-N
MW447.96 g/mol
LogP3.38
Rot. Bonds11

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

5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246878) has the molecular formula C18H22ClNO6S2 and a molecular weight of 447.96 g/mol. Its IUPAC name is 5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID22246878
Molecular FormulaC18H22ClNO6S2
Molecular Weight447.96 g/mol
Exact Mass447.06
IUPAC Name5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1cc(Cl)cc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C18H22ClNO6S2/c1-25-14-10-13(19)11-15(12-14)26-9-8-20(28(2,23)24)7-3-4-16-5-6-17(27-16)18(21)22/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,21,22)
InChIKeyGIJOTOPEOFHRTB-UHFFFAOYSA-N
XLogP3.38
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-[2-(3-chloro-5-methoxyphenoxy)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-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 22246878) is 5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is COc1cc(Cl)cc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1.
What is the InChIKey of 5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is GIJOTOPEOFHRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO6S2/c1-25-14-10-13(19)11-15(12-14)26-9-8-20(28(2,23)24)7-3-4-16-5-6-17(27-16)18(21)22/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,21,22).
What are the key properties of 5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 447.96 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3-chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).