6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

C14H8Cl3F2NO3S — CID 177238417

IUPAC6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H8Cl3F2NO3S/c15-8-2-1-6(4-21)11(16)12(8)24-9-3-10(14(17,18)19)20-13(23)7(9)5-22/h1-3,5,21H,4H2,(H,20,23)
InChIKeyZEWFBGCRCOPRMB-UHFFFAOYSA-N
MW414.64 g/mol
LogP4.43
Rot. Bonds5

About 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 177238417) has the molecular formula C14H8Cl3F2NO3S and a molecular weight of 414.64 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID177238417
Molecular FormulaC14H8Cl3F2NO3S
Molecular Weight414.64 g/mol
Exact Mass412.93
IUPAC Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H8Cl3F2NO3S/c15-8-2-1-6(4-21)11(16)12(8)24-9-3-10(14(17,18)19)20-13(23)7(9)5-22/h1-3,5,21H,4H2,(H,20,23)
InChIKeyZEWFBGCRCOPRMB-UHFFFAOYSA-N
XLogP4.43
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (CID 177238417) is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is O=Cc1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is ZEWFBGCRCOPRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3F2NO3S/c15-8-2-1-6(4-21)11(16)12(8)24-9-3-10(14(17,18)19)20-13(23)7(9)5-22/h1-3,5,21H,4H2,(H,20,23).
What are the key properties of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 414.64 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 177238417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).