3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid

C15H17NO4S — CID 106435947

IUPAC3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCC(O)c2ccsc2)c1
InChIInChI=1S/C15H17NO4S/c17-14(12-4-7-21-10-12)9-16-5-6-20-13-3-1-2-11(8-13)15(18)19/h1-4,7-8,10,14,16-17H,5-6,9H2,(H,18,19)
InChIKeyGHFCISYIOJBWGH-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.15
Rot. Bonds8

About 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid

3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid (PubChem CID 106435947) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid
PubChem CID106435947
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCC(O)c2ccsc2)c1
InChIInChI=1S/C15H17NO4S/c17-14(12-4-7-21-10-12)9-16-5-6-20-13-3-1-2-11(8-13)15(18)19/h1-4,7-8,10,14,16-17H,5-6,9H2,(H,18,19)
InChIKeyGHFCISYIOJBWGH-UHFFFAOYSA-N
XLogP2.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.15
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-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea
CID 99981776
2-[2-(2-methoxyphenoxy)ethylamino]-1-thiophen-3-ylethanol
CID 106435231
1-thiophen-3-yl-2-[2-(trifluoromethoxy)ethylamino]ethanol
CID 106435353
2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyridine-4-carboxylic acid
CID 106435556
1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111443170
methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanoate
CID 106435089
(E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111912016
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 111441664
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid (CID 106435947) is 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCNCC(O)c2ccsc2)c1.
What is the InChIKey of 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid?
The InChIKey is GHFCISYIOJBWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c17-14(12-4-7-21-10-12)9-16-5-6-20-13-3-1-2-11(8-13)15(18)19/h1-4,7-8,10,14,16-17H,5-6,9H2,(H,18,19).
What are the key properties of 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid?
3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid has a molecular weight of 307.37 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 106435947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).