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

C16H10Cl2F2N2O3S — CID 177238830

IUPACethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2C#N)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H10Cl2F2N2O3S/c1-2-25-15(24)12-10(6-11(16(18,19)20)22-14(12)23)26-13-8(7-21)4-3-5-9(13)17/h3-6H,2H2,1H3,(H,22,23)
InChIKeyGZRZQDUVTCFDDD-UHFFFAOYSA-N
MW419.24 g/mol
LogP4.52
Rot. Bonds5

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

ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177238830) has the molecular formula C16H10Cl2F2N2O3S and a molecular weight of 419.24 g/mol. Its IUPAC name is ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177238830
Molecular FormulaC16H10Cl2F2N2O3S
Molecular Weight419.24 g/mol
Exact Mass417.98
IUPAC Nameethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2C#N)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H10Cl2F2N2O3S/c1-2-25-15(24)12-10(6-11(16(18,19)20)22-14(12)23)26-13-8(7-21)4-3-5-9(13)17/h3-6H,2H2,1H3,(H,22,23)
InChIKeyGZRZQDUVTCFDDD-UHFFFAOYSA-N
XLogP4.52
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177238512
ethyl 4-(2,6-dichlorophenyl)sulfanyl-5-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177238701
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238716
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238730
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238757
6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238837
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-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238871
ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 177238905
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239045
4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177239209
ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177239257

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate (CID 177238830) is ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)cccc2C#N)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is GZRZQDUVTCFDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F2N2O3S/c1-2-25-15(24)12-10(6-11(16(18,19)20)22-14(12)23)26-13-8(7-21)4-3-5-9(13)17/h3-6H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate?
ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 419.24 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177238830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).