2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane

C17H13Cl3F2N2O3S — CID 177239425

IUPAC2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane
SMILESCCOC.N#Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H5Cl3F2N2O2S.C3H8O/c15-8-2-1-6(4-20)11(16)12(8)24-9-3-10(14(17,18)19)21-13(23)7(9)5-22;1-3-4-2/h1-3,5H,(H,21,23);3H2,1-2H3
InChIKeyGCLDXKBTSFYLET-UHFFFAOYSA-N
MW469.72 g/mol
LogP5.46
Rot. Bonds5

About 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane

2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane (PubChem CID 177239425) has the molecular formula C17H13Cl3F2N2O3S and a molecular weight of 469.72 g/mol. Its IUPAC name is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane.

Molecular Properties

Compound Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane
PubChem CID177239425
Molecular FormulaC17H13Cl3F2N2O3S
Molecular Weight469.72 g/mol
Exact Mass467.97
IUPAC Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane
SMILESCCOC.N#Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H5Cl3F2N2O2S.C3H8O/c15-8-2-1-6(4-20)11(16)12(8)24-9-3-10(14(17,18)19)21-13(23)7(9)5-22;1-3-4-2/h1-3,5H,(H,21,23);3H2,1-2H3
InChIKeyGCLDXKBTSFYLET-UHFFFAOYSA-N
XLogP5.46
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.72
LogP ≤ 55.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane?
The IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane (CID 177239425) is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane.
What is the SMILES notation for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane?
The canonical SMILES for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane is CCOC.N#Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.
What is the InChIKey of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane?
The InChIKey is GCLDXKBTSFYLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl3F2N2O2S.C3H8O/c15-8-2-1-6(4-20)11(16)12(8)24-9-3-10(14(17,18)19)21-13(23)7(9)5-22;1-3-4-2/h1-3,5H,(H,21,23);3H2,1-2H3.
What are the key properties of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane?
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane has a molecular weight of 469.72 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane is sourced from PubChem (CID 177239425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).