2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid

C15H17NO3S — CID 103249717

IUPAC2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid
SMILESCC(NCCOc1ccccc1C(=O)O)c1ccsc1
InChIInChI=1S/C15H17NO3S/c1-11(12-6-9-20-10-12)16-7-8-19-14-5-3-2-4-13(14)15(17)18/h2-6,9-11,16H,7-8H2,1H3,(H,17,18)
InChIKeyHJBNWLSYUWCXFW-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.18
Rot. Bonds7

About 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid

2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid (PubChem CID 103249717) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid
PubChem CID103249717
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid
SMILESCC(NCCOc1ccccc1C(=O)O)c1ccsc1
InChIInChI=1S/C15H17NO3S/c1-11(12-6-9-20-10-12)16-7-8-19-14-5-3-2-4-13(14)15(17)18/h2-6,9-11,16H,7-8H2,1H3,(H,17,18)
InChIKeyHJBNWLSYUWCXFW-UHFFFAOYSA-N
XLogP3.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid
CID 103258943
2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid
CID 103257832
2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid
CID 114198700
2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 103265786
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid
CID 103257504
2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
CID 106162362
2-(thiophen-3-ylmethoxy)benzoic acid
CID 43646082
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-(2-aminophenoxy)-N-(1-thiophen-3-ylethyl)acetamide
CID 62840774
3-propan-2-yloxy-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62089262

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid (CID 103249717) is 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid is CC(NCCOc1ccccc1C(=O)O)c1ccsc1.
What is the InChIKey of 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid?
The InChIKey is HJBNWLSYUWCXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11(12-6-9-20-10-12)16-7-8-19-14-5-3-2-4-13(14)15(17)18/h2-6,9-11,16H,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid?
2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103249717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).