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

C14H5Cl3F2N2O2S — CID 177238736

IUPAC2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H5Cl3F2N2O2S/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/h1-3,5H,(H,21,23)
InChIKeyGGKKIZSMYBVNIE-UHFFFAOYSA-N
MW409.63 g/mol
LogP4.81
Rot. Bonds4

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

2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile (PubChem CID 177238736) has the molecular formula C14H5Cl3F2N2O2S and a molecular weight of 409.63 g/mol. Its IUPAC name is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile
PubChem CID177238736
Molecular FormulaC14H5Cl3F2N2O2S
Molecular Weight409.63 g/mol
Exact Mass407.91
IUPAC Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H5Cl3F2N2O2S/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/h1-3,5H,(H,21,23)
InChIKeyGGKKIZSMYBVNIE-UHFFFAOYSA-N
XLogP4.81
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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?
The IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile (CID 177238736) is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile.
What is the SMILES notation for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile?
The canonical SMILES for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile is 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?
The InChIKey is GGKKIZSMYBVNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl3F2N2O2S/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/h1-3,5H,(H,21,23).
What are the key properties of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile?
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile has a molecular weight of 409.63 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 177238736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).