methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate

C15H12ClN3O2S — CID 58317663

IUPACmethyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(Cl)nc1Nc1cccc(SC)c1
InChIInChI=1S/C15H12ClN3O2S/c1-21-15(20)13-9(8-17)6-12(16)19-14(13)18-10-4-3-5-11(7-10)22-2/h3-7H,1-2H3,(H,18,19)
InChIKeyQUFTWTKIISNQDB-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.86
Rot. Bonds4

About methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate

methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate (PubChem CID 58317663) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate
PubChem CID58317663
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Namemethyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(Cl)nc1Nc1cccc(SC)c1
InChIInChI=1S/C15H12ClN3O2S/c1-21-15(20)13-9(8-17)6-12(16)19-14(13)18-10-4-3-5-11(7-10)22-2/h3-7H,1-2H3,(H,18,19)
InChIKeyQUFTWTKIISNQDB-UHFFFAOYSA-N
XLogP3.86
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate
CID 88940219
methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate
CID 87626128
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
5-cyano-N-(3-methylsulfanylphenyl)pyridine-2-carboxamide
CID 63719298
6-chloro-2-methylsulfanyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80544469
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
6-chloro-N-(3-methylsulfanylphenyl)pyridazine-3-carboxamide
CID 54927218
2-chloro-N-(3-methylsulfanylphenyl)quinoline-6-carboxamide
CID 55731147
2-methoxyethyl N-(3-methylsulfanylphenyl)carbamate
CID 146357329
2-(3-methylsulfanylanilino)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 63528502
2-tert-butyl-6-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80948595
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate (CID 58317663) is methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate is COC(=O)c1c(C#N)cc(Cl)nc1Nc1cccc(SC)c1.
What is the InChIKey of methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate?
The InChIKey is QUFTWTKIISNQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-21-15(20)13-9(8-17)6-12(16)19-14(13)18-10-4-3-5-11(7-10)22-2/h3-7H,1-2H3,(H,18,19).
What are the key properties of methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate?
methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate has a molecular weight of 333.80 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate is sourced from PubChem (CID 58317663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).