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

C23H25NO5S2 — CID 22246774

IUPAC5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1ccccc1-c1ccccc1
InChIInChI=1S/C23H25NO5S2/c1-31(27,28)24(15-7-10-19-13-14-22(30-19)23(25)26)16-17-29-21-12-6-5-11-20(21)18-8-3-2-4-9-18/h2-6,8-9,11-14H,7,10,15-17H2,1H3,(H,25,26)
InChIKeyCDVYXMYIPYXEPZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.39
Rot. Bonds11

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

5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246774) has the molecular formula C23H25NO5S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid
PubChem CID22246774
Molecular FormulaC23H25NO5S2
Molecular Weight459.59 g/mol
Exact Mass459.12
IUPAC Name5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1ccccc1-c1ccccc1
InChIInChI=1S/C23H25NO5S2/c1-31(27,28)24(15-7-10-19-13-14-22(30-19)23(25)26)16-17-29-21-12-6-5-11-20(21)18-8-3-2-4-9-18/h2-6,8-9,11-14H,7,10,15-17H2,1H3,(H,25,26)
InChIKeyCDVYXMYIPYXEPZ-UHFFFAOYSA-N
XLogP4.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.39
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-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid (CID 22246774) is 5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid is CS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1ccccc1-c1ccccc1.
What is the InChIKey of 5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid?
The InChIKey is CDVYXMYIPYXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S2/c1-31(27,28)24(15-7-10-19-13-14-22(30-19)23(25)26)16-17-29-21-12-6-5-11-20(21)18-8-3-2-4-9-18/h2-6,8-9,11-14H,7,10,15-17H2,1H3,(H,25,26).
What are the key properties of 5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid?
5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid has a molecular weight of 459.59 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[methylsulfonyl-[2-(2-phenylphenoxy)ethyl]amino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).