3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid

C10H13ClN2O2S — CID 63958515

IUPAC3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid
SMILESCSCCCNc1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C10H13ClN2O2S/c1-16-6-2-5-12-8-4-3-7(11)9(13-8)10(14)15/h3-4H,2,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyPKQJFYPMDDHUEF-UHFFFAOYSA-N
MW260.75 g/mol
LogP2.60
Rot. Bonds6

About 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid

3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid (PubChem CID 63958515) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid
PubChem CID63958515
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid
SMILESCSCCCNc1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C10H13ClN2O2S/c1-16-6-2-5-12-8-4-3-7(11)9(13-8)10(14)15/h3-4H,2,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyPKQJFYPMDDHUEF-UHFFFAOYSA-N
XLogP2.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid (CID 63958515) is 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid is CSCCCNc1ccc(Cl)c(C(=O)O)n1.
What is the InChIKey of 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid?
The InChIKey is PKQJFYPMDDHUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-16-6-2-5-12-8-4-3-7(11)9(13-8)10(14)15/h3-4H,2,5-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid?
3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid has a molecular weight of 260.75 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 63958515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).