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

C17H13Cl2F2NO3S — CID 177238716

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

ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177238716) has the molecular formula C17H13Cl2F2NO3S and a molecular weight of 420.26 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 177238716
• Molecular Formula: C17H13Cl2F2NO3S
• Molecular Weight: 420.26 g/mol
• Exact Mass: 419.00
• IUPAC Name: ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• SMILES: C=Cc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)OCC
• InChI: InChI=1S/C17H13Cl2F2NO3S/c1-3-9-6-5-7-10(18)14(9)26-11-8-12(17(19,20)21)22-15(23)13(11)16(24)25-4-2/h3,5-8H,1,4H2,2H3,(H,22,23)
• InChIKey: QJYVHXRMABHCKL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 59.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.26
LogP ≤ 5	5.29
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-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177238716) is ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is C=Cc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)OCC.

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

The InChIKey is QJYVHXRMABHCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F2NO3S/c1-3-9-6-5-7-10(18)14(9)26-11-8-12(17(19,20)21)22-15(23)13(11)16(24)25-4-2/h3,5-8H,1,4H2,2H3,(H,22,23).

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

ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 420.26 g/mol, XLogP of 5.29, 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-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177238716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).