3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid

C11H13NO4S — CID 24693927

IUPAC3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCCOC(=O)c1cccnc1SCCC(=O)O
InChIInChI=1S/C11H13NO4S/c1-2-16-11(15)8-4-3-6-12-10(8)17-7-5-9(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
InChIKeyHZTNUVNBIZIHSP-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.83
Rot. Bonds6

About 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid

3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 24693927) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID24693927
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCCOC(=O)c1cccnc1SCCC(=O)O
InChIInChI=1S/C11H13NO4S/c1-2-16-11(15)8-4-3-6-12-10(8)17-7-5-9(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
InChIKeyHZTNUVNBIZIHSP-UHFFFAOYSA-N
XLogP1.83
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate
CID 3336540
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylate
CID 107776900
methyl 2-(2-hydroxyethylsulfanyl)pyridine-3-carboxylate
CID 60722786
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
CID 24708096
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
ethyl 2-[2-[N-(furan-2-ylmethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 78889031
ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284635
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid (CID 24693927) is 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid is CCOC(=O)c1cccnc1SCCC(=O)O.
What is the InChIKey of 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is HZTNUVNBIZIHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-16-11(15)8-4-3-6-12-10(8)17-7-5-9(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14).
What are the key properties of 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 24693927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).