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

C16H11Cl4F2NO3S — CID 177239345

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

ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239345) has the molecular formula C16H11Cl4F2NO3S and a molecular weight of 477.14 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 177239345
• Molecular Formula: C16H11Cl4F2NO3S
• Molecular Weight: 477.14 g/mol
• Exact Mass: 474.92
• IUPAC Name: ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(Sc2c(Cl)ccc(CCl)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C16H11Cl4F2NO3S/c1-2-26-15(25)11-9(5-10(16(20,21)22)23-14(11)24)27-13-8(18)4-3-7(6-17)12(13)19/h3-5H,2,6H2,1H3,(H,23,24)
• InChIKey: XLKQBNOBPBRSDE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 59.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.14
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177239345) is ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)ccc(CCl)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.

What is the InChIKey of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The InChIKey is XLKQBNOBPBRSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4F2NO3S/c1-2-26-15(25)11-9(5-10(16(20,21)22)23-14(11)24)27-13-8(18)4-3-7(6-17)12(13)19/h3-5H,2,6H2,1H3,(H,23,24).

What are the key properties of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 477.14 g/mol, XLogP of 6.04, 6 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-[2,6-dichloro-3-(chloromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).