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

C16H13Cl2F2NO3S — CID 177238871

IUPACethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H13Cl2F2NO3S/c1-3-24-15(23)12-10(7-11(16(18,19)20)21-14(12)22)25-13-8(2)5-4-6-9(13)17/h4-7H,3H2,1-2H3,(H,21,22)
InChIKeySLESVRBIDCUCAE-UHFFFAOYSA-N
MW408.25 g/mol
LogP4.95
Rot. Bonds5

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

ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177238871) has the molecular formula C16H13Cl2F2NO3S and a molecular weight of 408.25 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177238871
Molecular FormulaC16H13Cl2F2NO3S
Molecular Weight408.25 g/mol
Exact Mass407.00
IUPAC Nameethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H13Cl2F2NO3S/c1-3-24-15(23)12-10(7-11(16(18,19)20)21-14(12)22)25-13-8(2)5-4-6-9(13)17/h4-7H,3H2,1-2H3,(H,21,22)
InChIKeySLESVRBIDCUCAE-UHFFFAOYSA-N
XLogP4.95
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177238871) is ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is SLESVRBIDCUCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2NO3S/c1-3-24-15(23)12-10(7-11(16(18,19)20)21-14(12)22)25-13-8(2)5-4-6-9(13)17/h4-7H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 408.25 g/mol, XLogP of 4.95, 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-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177238871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).