5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid

C11H14N2O4S — CID 121267301

IUPAC5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid
SMILESNCCSCCc1cnc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c12-2-4-18-3-1-7-5-8(10(14)15)9(11(16)17)13-6-7/h5-6H,1-4,12H2,(H,14,15)(H,16,17)
InChIKeyWLVOOFNTQNLADR-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.71
Rot. Bonds7

About 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid

5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid (PubChem CID 121267301) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid
PubChem CID121267301
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid
SMILESNCCSCCc1cnc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c12-2-4-18-3-1-7-5-8(10(14)15)9(11(16)17)13-6-7/h5-6H,1-4,12H2,(H,14,15)(H,16,17)
InChIKeyWLVOOFNTQNLADR-UHFFFAOYSA-N
XLogP0.71
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.71
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

5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid
CID 19010337
5-aminopyridine-2,3-dicarboxylic acid
CID 71695342
3-ethylpyridine;5-ethylpyridine-2,3-dicarboxylic acid
CID 158792112
5-(propoxymethyl)pyridine-2,3-dicarboxylic acid
CID 19808277
5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide
CID 174300886
2-acetyl-5-ethylpyridine-3-carboxylic acid
CID 19902850
2-methoxycarbonyl-5-(methoxymethyl)pyridine-3-carboxylic acid
CID 67683783
5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid
CID 162752173
3-(1-amino-2-methylpropan-2-yl)-5-butylpyridine-2-carboxylic acid
CID 54460299
2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid
CID 121455219
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
diethyl 5-propylpyridine-2,3-dicarboxylate
CID 14097634

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid?
The IUPAC name of 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid (CID 121267301) is 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid is NCCSCCc1cnc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid?
The InChIKey is WLVOOFNTQNLADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c12-2-4-18-3-1-7-5-8(10(14)15)9(11(16)17)13-6-7/h5-6H,1-4,12H2,(H,14,15)(H,16,17).
What are the key properties of 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid?
5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 121267301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).