2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid

C15H17NO3S — CID 103257832

IUPAC2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid
SMILESC[C@@H](NCCOc1ccccc1C(=O)O)c1cccs1
InChIInChI=1S/C15H17NO3S/c1-11(14-7-4-10-20-14)16-8-9-19-13-6-3-2-5-12(13)15(17)18/h2-7,10-11,16H,8-9H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeySUQXUEDIPAOFEZ-LLVKDONJSA-N
MW291.37 g/mol
LogP3.18
Rot. Bonds7

About 2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid

2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid (PubChem CID 103257832) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid
PubChem CID103257832
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid
SMILESC[C@@H](NCCOc1ccccc1C(=O)O)c1cccs1
InChIInChI=1S/C15H17NO3S/c1-11(14-7-4-10-20-14)16-8-9-19-13-6-3-2-5-12(13)15(17)18/h2-7,10-11,16H,8-9H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeySUQXUEDIPAOFEZ-LLVKDONJSA-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-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid
CID 103249717
N-[2-(2-fluorophenoxy)ethyl]-1-thiophen-2-ylethanamine
CID 60693945
N-[2-(2-tert-butylphenoxy)ethyl]-1-thiophen-2-ylethanamine
CID 63504424
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-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[2-[[(1S)-1-thiophen-2-ylethyl]amino]ethoxy]ethanol
CID 28727459
(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine
CID 81408946

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid (CID 103257832) is 2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid is C[C@@H](NCCOc1ccccc1C(=O)O)c1cccs1.
What is the InChIKey of 2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid?
The InChIKey is SUQXUEDIPAOFEZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11(14-7-4-10-20-14)16-8-9-19-13-6-3-2-5-12(13)15(17)18/h2-7,10-11,16H,8-9H2,1H3,(H,17,18)/t11-/m1/s1.
What are the key properties of 2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid?
2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]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-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 103257832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).