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

C15H9BrCl3F2NO3S — CID 177238508

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

ethyl 4-(3-bromo-2,6-dichlorophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177238508) has the molecular formula C15H9BrCl3F2NO3S and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl 4-(3-bromo-2,6-dichlorophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3-bromo-2,6-dichlorophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 177238508
• Molecular Formula: C15H9BrCl3F2NO3S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 504.85
• IUPAC Name: ethyl 4-(3-bromo-2,6-dichlorophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(Sc2c(Cl)ccc(Br)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C15H9BrCl3F2NO3S/c1-2-25-14(24)10-8(5-9(15(19,20)21)22-13(10)23)26-12-7(17)4-3-6(16)11(12)18/h3-5H,2H2,1H3,(H,22,23)
• InChIKey: QSHSDHCJFPUNMX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 59.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-(3-bromo-2,6-dichlorophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate (CID 177238508) is ethyl 4-(3-bromo-2,6-dichlorophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate.

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

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

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

The InChIKey is QSHSDHCJFPUNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl3F2NO3S/c1-2-25-14(24)10-8(5-9(15(19,20)21)22-13(10)23)26-12-7(17)4-3-6(16)11(12)18/h3-5H,2H2,1H3,(H,22,23).

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

ethyl 4-(3-bromo-2,6-dichlorophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-bromo-2,6-dichlorophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177238508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).