methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate

C21H19ClN2O2S — CID 163242642

IUPACmethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2cc(Cl)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C21H19ClN2O2S/c1-13-6-4-7-14(2)20(13)18-11-16(22)12-19(23-18)24-27-17-9-5-8-15(10-17)21(25)26-3/h4-12H,1-3H3,(H,23,24)
InChIKeyWIGPSWNFGBZHPU-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.92
Rot. Bonds5

About methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate

methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate (PubChem CID 163242642) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
PubChem CID163242642
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Namemethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2cc(Cl)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C21H19ClN2O2S/c1-13-6-4-7-14(2)20(13)18-11-16(22)12-19(23-18)24-27-17-9-5-8-15(10-17)21(25)26-3/h4-12H,1-3H3,(H,23,24)
InChIKeyWIGPSWNFGBZHPU-UHFFFAOYSA-N
XLogP5.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
CID 163243688
methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate
CID 163243082
4,6-dichloro-N-phenylsulfanylpyridin-2-amine
CID 163248572
methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate
CID 166907598
4-chloro-6-phenyl-N-phenylsulfanylpyridin-2-amine
CID 163248365
methyl 3-fluorosulfanylbenzoate
CID 139540027
3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163242875
methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
CID 19019497
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167017322
methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylate
CID 163243720
methyl 3-aminobenzoate;1,2-xylene
CID 174602460

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate?
The IUPAC name of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate (CID 163242642) is methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate.
What is the SMILES notation for methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate?
The canonical SMILES for methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate is COC(=O)c1cccc(SNc2cc(Cl)cc(-c3c(C)cccc3C)n2)c1.
What is the InChIKey of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate?
The InChIKey is WIGPSWNFGBZHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-13-6-4-7-14(2)20(13)18-11-16(22)12-19(23-18)24-27-17-9-5-8-15(10-17)21(25)26-3/h4-12H,1-3H3,(H,23,24).
What are the key properties of methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate?
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate has a molecular weight of 398.92 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate is sourced from PubChem (CID 163242642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).