4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid

C15H13ClN2O3S — CID 163856981

IUPAC4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid
SMILESC=Cc1c(N)cc(-c2ccc(Cl)c(OC)c2S)nc1C(=O)O
InChIInChI=1S/C15H13ClN2O3S/c1-3-7-10(17)6-11(18-12(7)15(19)20)8-4-5-9(16)13(21-2)14(8)22/h3-6,22H,1H2,2H3,(H2,17,18)(H,19,20)
InChIKeyOZDJNZRHELDRGL-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.62
Rot. Bonds4

About 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid

4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid (PubChem CID 163856981) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid
PubChem CID163856981
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid
SMILESC=Cc1c(N)cc(-c2ccc(Cl)c(OC)c2S)nc1C(=O)O
InChIInChI=1S/C15H13ClN2O3S/c1-3-7-10(17)6-11(18-12(7)15(19)20)8-4-5-9(16)13(21-2)14(8)22/h3-6,22H,1H2,2H3,(H2,17,18)(H,19,20)
InChIKeyOZDJNZRHELDRGL-UHFFFAOYSA-N
XLogP3.62
TPSA85.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-chloro-6-(4-chloro-3-methoxy-2-prop-1-en-2-ylphenyl)pyridine-2-carboxylic acid
CID 123983131
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid;N,N-diethylethanamine
CID 66766863
methyl 4-amino-3-chloro-6-(4-chloro-2-ethenyl-3-fluorophenyl)pyridine-2-carboxylate
CID 90415314
1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone
CID 158247389
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
CID 76853151
1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-methylpropoxy)ethanone
CID 148662657
[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate
CID 67419415
4-amino-3-chloro-6-(5-chloro-2-fluoro-3-methoxy-4-methylphenyl)pyridine-2-carboxylic acid
CID 150425792
6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 173053858
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylphenyl)pyridine-2-carboxylic acid
CID 67420246
methyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-methoxypyridine-2-carboxylate
CID 71150711
methyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
CID 165443753

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid?
The IUPAC name of 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid (CID 163856981) is 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid is C=Cc1c(N)cc(-c2ccc(Cl)c(OC)c2S)nc1C(=O)O.
What is the InChIKey of 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid?
The InChIKey is OZDJNZRHELDRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-3-7-10(17)6-11(18-12(7)15(19)20)8-4-5-9(16)13(21-2)14(8)22/h3-6,22H,1H2,2H3,(H2,17,18)(H,19,20).
What are the key properties of 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid?
4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid has a molecular weight of 336.80 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-chloro-3-methoxy-2-sulfanylphenyl)-3-ethenylpyridine-2-carboxylic acid is sourced from PubChem (CID 163856981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).