2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid

C11H13ClN2O4S — CID 63922375

IUPAC2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C11H13ClN2O4S/c12-9-4-7(11(15)16)5-10(14-9)13-8-2-1-3-19(17,18)6-8/h4-5,8H,1-3,6H2,(H,13,14)(H,15,16)
InChIKeyYIUDUIKUXZBCHD-UHFFFAOYSA-N
MW304.76 g/mol
LogP1.42
Rot. Bonds3

About 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid

2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid (PubChem CID 63922375) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.76 g/mol. Its IUPAC name is 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid
PubChem CID63922375
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.76 g/mol
Exact Mass304.03
IUPAC Name2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C11H13ClN2O4S/c12-9-4-7(11(15)16)5-10(14-9)13-8-2-1-3-19(17,18)6-8/h4-5,8H,1-3,6H2,(H,13,14)(H,15,16)
InChIKeyYIUDUIKUXZBCHD-UHFFFAOYSA-N
XLogP1.42
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine
CID 80951726
2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid
CID 54949787
2-chloro-6-[(3-methylcyclopentyl)amino]pyridine-4-carboxylic acid
CID 114546957
2-chloro-6-[(2,2-dimethylcyclohexyl)amino]pyridine-4-carboxylic acid
CID 79878433
2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid
CID 114123522
6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63963890
2-chloro-6-(1-cyclohexylethylamino)pyridine-4-carboxylic acid
CID 63538856
4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956662
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid (CID 63922375) is 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(NC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid?
The InChIKey is YIUDUIKUXZBCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c12-9-4-7(11(15)16)5-10(14-9)13-8-2-1-3-19(17,18)6-8/h4-5,8H,1-3,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid?
2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid has a molecular weight of 304.76 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 63922375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).