3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid

C11H17NO4S — CID 106305535

IUPAC3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCCCOCCO
InChIInChI=1S/C11H17NO4S/c13-4-6-16-5-1-3-12-8-9-2-7-17-10(9)11(14)15/h2,7,12-13H,1,3-6,8H2,(H,14,15)
InChIKeyXOVAUNKCESRWNF-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.93
Rot. Bonds9

About 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid

3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 106305535) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid
PubChem CID106305535
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCCCOCCO
InChIInChI=1S/C11H17NO4S/c13-4-6-16-5-1-3-12-8-9-2-7-17-10(9)11(14)15/h2,7,12-13H,1,3-6,8H2,(H,14,15)
InChIKeyXOVAUNKCESRWNF-UHFFFAOYSA-N
XLogP0.93
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-butoxypropylamino)methyl]thiophene-2-carboxylic acid
CID 103264727
3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid
CID 106004138
3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249183
5-[[3-(2-hydroxyethoxy)propylamino]methyl]furan-2-carboxylic acid
CID 106305544
2-[3-[(2-chlorophenyl)methylamino]propoxy]ethanol
CID 103992721
3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
CID 103230608
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 62499441
3-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103266052
3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106137034

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid (CID 106305535) is 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNCCCOCCO.
What is the InChIKey of 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is XOVAUNKCESRWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c13-4-6-16-5-1-3-12-8-9-2-7-17-10(9)11(14)15/h2,7,12-13H,1,3-6,8H2,(H,14,15).
What are the key properties of 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid?
3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106305535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).