6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid

C12H15ClN2O2S — CID 80737913

IUPAC6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid
SMILESCC1(CNc2nc(Cl)ccc2C(=O)O)CCCS1
InChIInChI=1S/C12H15ClN2O2S/c1-12(5-2-6-18-12)7-14-10-8(11(16)17)3-4-9(13)15-10/h3-4H,2,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGNKUATCQQIXELM-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.13
Rot. Bonds4

About 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid

6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid (PubChem CID 80737913) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid
PubChem CID80737913
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid
SMILESCC1(CNc2nc(Cl)ccc2C(=O)O)CCCS1
InChIInChI=1S/C12H15ClN2O2S/c1-12(5-2-6-18-12)7-14-10-8(11(16)17)3-4-9(13)15-10/h3-4H,2,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGNKUATCQQIXELM-UHFFFAOYSA-N
XLogP3.13
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid (CID 80737913) is 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid is CC1(CNc2nc(Cl)ccc2C(=O)O)CCCS1.
What is the InChIKey of 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is GNKUATCQQIXELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-12(5-2-6-18-12)7-14-10-8(11(16)17)3-4-9(13)15-10/h3-4H,2,5-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid?
6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid has a molecular weight of 286.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 80737913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).