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

C15H10Cl2F3NO3S — CID 177239441

IUPACethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C15H10Cl2F3NO3S/c1-2-24-14(23)11-9(6-10(15(18,19)20)21-13(11)22)25-12-7(16)4-3-5-8(12)17/h3-6H,2H2,1H3,(H,21,22)
InChIKeyARJNIZMSSJXIDD-UHFFFAOYSA-N
MW412.22 g/mol
LogP5.03
Rot. Bonds4

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

ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 177239441) has the molecular formula C15H10Cl2F3NO3S and a molecular weight of 412.22 g/mol. Its IUPAC name is ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID177239441
Molecular FormulaC15H10Cl2F3NO3S
Molecular Weight412.22 g/mol
Exact Mass410.97
IUPAC Nameethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C15H10Cl2F3NO3S/c1-2-24-14(23)11-9(6-10(15(18,19)20)21-13(11)22)25-12-7(16)4-3-5-8(12)17/h3-6H,2H2,1H3,(H,21,22)
InChIKeyARJNIZMSSJXIDD-UHFFFAOYSA-N
XLogP5.03
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.22
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 177239441) is ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is ARJNIZMSSJXIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3NO3S/c1-2-24-14(23)11-9(6-10(15(18,19)20)21-13(11)22)25-12-7(16)4-3-5-8(12)17/h3-6H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 412.22 g/mol, XLogP of 5.03, 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-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).