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

C18H14Cl3F2NO4S — CID 177238699

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

ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177238699) has the molecular formula C18H14Cl3F2NO4S and a molecular weight of 484.74 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 177238699
• Molecular Formula: C18H14Cl3F2NO4S
• Molecular Weight: 484.74 g/mol
• Exact Mass: 482.97
• IUPAC Name: ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(Sc2c(Cl)ccc(C3COC3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C18H14Cl3F2NO4S/c1-2-28-17(26)13-11(5-12(18(21,22)23)24-16(13)25)29-15-10(19)4-3-9(14(15)20)8-6-27-7-8/h3-5,8H,2,6-7H2,1H3,(H,24,25)
• InChIKey: SMORHSDJALVTNE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 68.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177238699) is ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)ccc(C3COC3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.

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

The InChIKey is SMORHSDJALVTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3F2NO4S/c1-2-28-17(26)13-11(5-12(18(21,22)23)24-16(13)25)29-15-10(19)4-3-9(14(15)20)8-6-27-7-8/h3-5,8H,2,6-7H2,1H3,(H,24,25).

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

ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 484.74 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 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-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177238699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).