5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid

C18H20F3NO5S2 — CID 22246770

IUPAC5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO5S2/c1-29(25,26)22(9-3-6-15-7-8-16(28-15)17(23)24)10-11-27-14-5-2-4-13(12-14)18(19,20)21/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,23,24)
InChIKeyYIWNAZARKNRSOL-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.74
Rot. Bonds10

About 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid

5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246770) has the molecular formula C18H20F3NO5S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid
PubChem CID22246770
Molecular FormulaC18H20F3NO5S2
Molecular Weight451.49 g/mol
Exact Mass451.07
IUPAC Name5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO5S2/c1-29(25,26)22(9-3-6-15-7-8-16(28-15)17(23)24)10-11-27-14-5-2-4-13(12-14)18(19,20)21/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,23,24)
InChIKeyYIWNAZARKNRSOL-UHFFFAOYSA-N
XLogP3.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid (CID 22246770) is 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid is CS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid?
The InChIKey is YIWNAZARKNRSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO5S2/c1-29(25,26)22(9-3-6-15-7-8-16(28-15)17(23)24)10-11-27-14-5-2-4-13(12-14)18(19,20)21/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,23,24).
What are the key properties of 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid?
5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid has a molecular weight of 451.49 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[methylsulfonyl-[2-[3-(trifluoromethyl)phenoxy]ethyl]amino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).