ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate

C16H12Cl2F3NO3S — CID 177238846

IUPACethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc(C)c2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C16H12Cl2F3NO3S/c1-3-25-15(24)11-9(6-10(16(19,20)21)22-14(11)23)26-13-8(17)5-4-7(2)12(13)18/h4-6H,3H2,1-2H3,(H,22,23)
InChIKeyMNOKIZORAZXQOH-UHFFFAOYSA-N
MW426.24 g/mol
LogP5.34
Rot. Bonds4

About ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate

ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 177238846) has the molecular formula C16H12Cl2F3NO3S and a molecular weight of 426.24 g/mol. Its IUPAC name is ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID177238846
Molecular FormulaC16H12Cl2F3NO3S
Molecular Weight426.24 g/mol
Exact Mass424.99
IUPAC Nameethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc(C)c2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C16H12Cl2F3NO3S/c1-3-25-15(24)11-9(6-10(16(19,20)21)22-14(11)23)26-13-8(17)5-4-7(2)12(13)18/h4-6H,3H2,1-2H3,(H,22,23)
InChIKeyMNOKIZORAZXQOH-UHFFFAOYSA-N
XLogP5.34
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.24
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177238403
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238439
ethyl 6-[dichloro(fluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238585
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238626
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238659
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238662
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238699
ethyl 4-(2,6-dichlorophenyl)sulfanyl-5-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177238701
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238716
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238730
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238757
ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 177238830

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 177238846) is ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)ccc(C)c2Cl)cc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is MNOKIZORAZXQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO3S/c1-3-25-15(24)11-9(6-10(16(19,20)21)22-14(11)23)26-13-8(17)5-4-7(2)12(13)18/h4-6H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 426.24 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177238846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).