2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid

C14H15N3O4S3 — CID 158884321

IUPAC2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESNCCSSc1ncccc1C(=O)O.O=C(O)c1ccc[nH]c1=S
InChIInChI=1S/C8H10N2O2S2.C6H5NO2S/c9-3-5-13-14-7-6(8(11)12)2-1-4-10-7;8-6(9)4-2-1-3-7-5(4)10/h1-2,4H,3,5,9H2,(H,11,12);1-3H,(H,7,10)(H,8,9)
InChIKeyJDKQATJQRAMZGC-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.92
Rot. Bonds6

About 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid

2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 158884321) has the molecular formula C14H15N3O4S3 and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID158884321
Molecular FormulaC14H15N3O4S3
Molecular Weight385.49 g/mol
Exact Mass385.02
IUPAC Name2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESNCCSSc1ncccc1C(=O)O.O=C(O)c1ccc[nH]c1=S
InChIInChI=1S/C8H10N2O2S2.C6H5NO2S/c9-3-5-13-14-7-6(8(11)12)2-1-4-10-7;8-6(9)4-2-1-3-7-5(4)10/h1-2,4H,3,5,9H2,(H,11,12);1-3H,(H,7,10)(H,8,9)
InChIKeyJDKQATJQRAMZGC-UHFFFAOYSA-N
XLogP2.92
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 158884321) is 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid is NCCSSc1ncccc1C(=O)O.O=C(O)c1ccc[nH]c1=S.
What is the InChIKey of 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is JDKQATJQRAMZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S2.C6H5NO2S/c9-3-5-13-14-7-6(8(11)12)2-1-4-10-7;8-6(9)4-2-1-3-7-5(4)10/h1-2,4H,3,5,9H2,(H,11,12);1-3H,(H,7,10)(H,8,9).
What are the key properties of 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 158884321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).