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

C16H12Cl3F2NO4S — CID 177238626

IUPACethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H12Cl3F2NO4S/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/h3-5,23H,2,6H2,1H3,(H,22,24)
InChIKeyVGCKSRVROFGASL-UHFFFAOYSA-N
MW458.70 g/mol
LogP4.79
Rot. Bonds6

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

ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177238626) has the molecular formula C16H12Cl3F2NO4S and a molecular weight of 458.70 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177238626
Molecular FormulaC16H12Cl3F2NO4S
Molecular Weight458.70 g/mol
Exact Mass456.95
IUPAC Nameethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H12Cl3F2NO4S/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/h3-5,23H,2,6H2,1H3,(H,22,24)
InChIKeyVGCKSRVROFGASL-UHFFFAOYSA-N
XLogP4.79
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.70
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177238403
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238439
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238662
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238699
6-[Chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid
CID 177238708
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
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238969
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239077
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239263
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride
CID 177239293
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239309

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177238626) is ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is VGCKSRVROFGASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3F2NO4S/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/h3-5,23H,2,6H2,1H3,(H,22,24).
What are the key properties of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 458.70 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 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-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177238626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).