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

C18H23NO6S2 — CID 22246723

IUPAC5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1cccc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C18H23NO6S2/c1-24-14-5-3-6-15(13-14)25-12-11-19(27(2,22)23)10-4-7-16-8-9-17(26-16)18(20)21/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3,(H,20,21)
InChIKeyXXRCEDDDKHVGGP-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.73
Rot. Bonds11

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

5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246723) has the molecular formula C18H23NO6S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID22246723
Molecular FormulaC18H23NO6S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Name5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1cccc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C18H23NO6S2/c1-24-14-5-3-6-15(13-14)25-12-11-19(27(2,22)23)10-4-7-16-8-9-17(26-16)18(20)21/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3,(H,20,21)
InChIKeyXXRCEDDDKHVGGP-UHFFFAOYSA-N
XLogP2.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.73
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-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 22246723) is 5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is COc1cccc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1.
What is the InChIKey of 5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is XXRCEDDDKHVGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S2/c1-24-14-5-3-6-15(13-14)25-12-11-19(27(2,22)23)10-4-7-16-8-9-17(26-16)18(20)21/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3,(H,20,21).
What are the key properties of 5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[2-(3-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 2.73, 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-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).