ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate

C16H10Cl3F2NO4S — CID 177239268

IUPACethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc(C=O)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H10Cl3F2NO4S/c1-2-26-15(25)11-9(5-10(16(19,20)21)22-14(11)24)27-13-8(17)4-3-7(6-23)12(13)18/h3-6H,2H2,1H3,(H,22,24)
InChIKeyPVMJEXTWUBZUEG-UHFFFAOYSA-N
MW456.68 g/mol
LogP5.11
Rot. Bonds6

About ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate

ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239268) has the molecular formula C16H10Cl3F2NO4S and a molecular weight of 456.68 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177239268
Molecular FormulaC16H10Cl3F2NO4S
Molecular Weight456.68 g/mol
Exact Mass454.94
IUPAC Nameethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc(C=O)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H10Cl3F2NO4S/c1-2-26-15(25)11-9(5-10(16(19,20)21)22-14(11)24)27-13-8(17)4-3-7(6-23)12(13)18/h3-6H,2H2,1H3,(H,22,24)
InChIKeyPVMJEXTWUBZUEG-UHFFFAOYSA-N
XLogP5.11
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate with MolForge

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Related Compounds

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238644
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238699
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238757
ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177238846
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239309
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239342
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239345
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239617
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde
CID 177238981
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid
CID 177239168
ethane;ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238756
2,4-dichloro-3-methylbenzaldehyde;ethyl 6-[chloro(difluoro)methyl]-4-methyl-2-oxo-1H-pyridine-3-carboxylate;propane
CID 177238797

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177239268) is ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)ccc(C=O)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is PVMJEXTWUBZUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F2NO4S/c1-2-26-15(25)11-9(5-10(16(19,20)21)22-14(11)24)27-13-8(17)4-3-7(6-23)12(13)18/h3-6H,2H2,1H3,(H,22,24).
What are the key properties of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 456.68 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).