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

C19H25NO7S2 — CID 22247009

IUPAC5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1cc(OC)cc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C19H25NO7S2/c1-25-14-11-15(26-2)13-16(12-14)27-10-9-20(29(3,23)24)8-4-5-17-6-7-18(28-17)19(21)22/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,21,22)
InChIKeyRPDUZESSYGIYDA-UHFFFAOYSA-N
MW443.54 g/mol
LogP2.74
Rot. Bonds12

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

5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 22247009) has the molecular formula C19H25NO7S2 and a molecular weight of 443.54 g/mol. Its IUPAC name is 5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID22247009
Molecular FormulaC19H25NO7S2
Molecular Weight443.54 g/mol
Exact Mass443.11
IUPAC Name5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1cc(OC)cc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C19H25NO7S2/c1-25-14-11-15(26-2)13-16(12-14)27-10-9-20(29(3,23)24)8-4-5-17-6-7-18(28-17)19(21)22/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,21,22)
InChIKeyRPDUZESSYGIYDA-UHFFFAOYSA-N
XLogP2.74
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 22247009) is 5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is COc1cc(OC)cc(OCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1.
What is the InChIKey of 5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is RPDUZESSYGIYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7S2/c1-25-14-11-15(26-2)13-16(12-14)27-10-9-20(29(3,23)24)8-4-5-17-6-7-18(28-17)19(21)22/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,21,22).
What are the key properties of 5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 2.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3,5-dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22247009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).