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

C16H13Cl2F2NO3S — CID 177239703

IUPACethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(C)(F)F)[nH]c1=O
InChIInChI=1S/C16H13Cl2F2NO3S/c1-3-24-15(23)12-10(7-11(16(2,19)20)21-14(12)22)25-13-8(17)5-4-6-9(13)18/h4-7H,3H2,1-2H3,(H,21,22)
InChIKeyJXPJLELLYKZFRQ-UHFFFAOYSA-N
MW408.25 g/mol
LogP5.12
Rot. Bonds5

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

ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239703) has the molecular formula C16H13Cl2F2NO3S and a molecular weight of 408.25 g/mol. Its IUPAC name is ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177239703
Molecular FormulaC16H13Cl2F2NO3S
Molecular Weight408.25 g/mol
Exact Mass407.00
IUPAC Nameethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(C)(F)F)[nH]c1=O
InChIInChI=1S/C16H13Cl2F2NO3S/c1-3-24-15(23)12-10(7-11(16(2,19)20)21-14(12)22)25-13-8(17)5-4-6-9(13)18/h4-7H,3H2,1-2H3,(H,21,22)
InChIKeyJXPJLELLYKZFRQ-UHFFFAOYSA-N
XLogP5.12
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.25
LogP ≤ 55.12
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-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate (CID 177239703) is ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(C)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is JXPJLELLYKZFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2NO3S/c1-3-24-15(23)12-10(7-11(16(2,19)20)21-14(12)22)25-13-8(17)5-4-6-9(13)18/h4-7H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate?
ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 408.25 g/mol, XLogP of 5.12, 5 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-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).