4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid

C14H14N2O3S — CID 61319257

IUPAC4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid
SMILESNc1cnccc1SCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N2O3S/c15-12-9-16-6-5-13(12)20-8-7-19-11-3-1-10(2-4-11)14(17)18/h1-6,9H,7-8,15H2,(H,17,18)
InChIKeyMMBLFBQZNIFHEK-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.53
Rot. Bonds6

About 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid

4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid (PubChem CID 61319257) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid
PubChem CID61319257
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid
SMILESNc1cnccc1SCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N2O3S/c15-12-9-16-6-5-13(12)20-8-7-19-11-3-1-10(2-4-11)14(17)18/h1-6,9H,7-8,15H2,(H,17,18)
InChIKeyMMBLFBQZNIFHEK-UHFFFAOYSA-N
XLogP2.53
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethoxyphenoxy)ethylsulfanyl]pyridin-3-amine
CID 43299772
4-[2-(4-methylphenoxy)ethylsulfanyl]pyridin-3-amine
CID 43299979
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid
CID 79129606
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
4-(2-propoxyethylsulfanyl)pyridin-3-amine
CID 106453318
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
2-amino-3-[(3-amino-4-pyridinyl)sulfanyl]propanoic acid
CID 65443798
4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
CID 62304780

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid (CID 61319257) is 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid is Nc1cnccc1SCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is MMBLFBQZNIFHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c15-12-9-16-6-5-13(12)20-8-7-19-11-3-1-10(2-4-11)14(17)18/h1-6,9H,7-8,15H2,(H,17,18).
What are the key properties of 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid?
4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 61319257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).