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

C19H25NO6S2 — CID 22246976

IUPAC5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCCOc1cccc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C19H25NO6S2/c1-3-25-15-6-4-7-16(14-15)26-13-12-20(28(2,23)24)11-5-8-17-9-10-18(27-17)19(21)22/h4,6-7,9-10,14H,3,5,8,11-13H2,1-2H3,(H,21,22)
InChIKeyVJMMGXCLABVBJF-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.12
Rot. Bonds12

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

5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246976) has the molecular formula C19H25NO6S2 and a molecular weight of 427.54 g/mol. Its IUPAC name is 5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID22246976
Molecular FormulaC19H25NO6S2
Molecular Weight427.54 g/mol
Exact Mass427.11
IUPAC Name5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCCOc1cccc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C19H25NO6S2/c1-3-25-15-6-4-7-16(14-15)26-13-12-20(28(2,23)24)11-5-8-17-9-10-18(27-17)19(21)22/h4,6-7,9-10,14H,3,5,8,11-13H2,1-2H3,(H,21,22)
InChIKeyVJMMGXCLABVBJF-UHFFFAOYSA-N
XLogP3.12
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 22246976) is 5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is CCOc1cccc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1.
What is the InChIKey of 5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is VJMMGXCLABVBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S2/c1-3-25-15-6-4-7-16(14-15)26-13-12-20(28(2,23)24)11-5-8-17-9-10-18(27-17)19(21)22/h4,6-7,9-10,14H,3,5,8,11-13H2,1-2H3,(H,21,22).
What are the key properties of 5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 427.54 g/mol, XLogP of 3.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3-ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).