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

C15H10Cl2F2INO3S — CID 177238730

IUPACethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2I)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H10Cl2F2INO3S/c1-2-24-14(23)11-9(6-10(15(17,18)19)21-13(11)22)25-12-7(16)4-3-5-8(12)20/h3-6H,2H2,1H3,(H,21,22)
InChIKeyNQAONMIPGFRUSN-UHFFFAOYSA-N
MW520.12 g/mol
LogP5.25
Rot. Bonds5

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

ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177238730) has the molecular formula C15H10Cl2F2INO3S and a molecular weight of 520.12 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177238730
Molecular FormulaC15H10Cl2F2INO3S
Molecular Weight520.12 g/mol
Exact Mass518.88
IUPAC Nameethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2I)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H10Cl2F2INO3S/c1-2-24-14(23)11-9(6-10(15(17,18)19)21-13(11)22)25-12-7(16)4-3-5-8(12)20/h3-6H,2H2,1H3,(H,21,22)
InChIKeyNQAONMIPGFRUSN-UHFFFAOYSA-N
XLogP5.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 172431952
ethyl 6-[dichloro(fluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238585
4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride
CID 177238669
4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238670
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
6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238741
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238757
ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 177238830
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177238730) is ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)cccc2I)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is NQAONMIPGFRUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F2INO3S/c1-2-24-14(23)11-9(6-10(15(17,18)19)21-13(11)22)25-12-7(16)4-3-5-8(12)20/h3-6H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 520.12 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-iodophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177238730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).