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

C16H9Cl3F2N2O3S — CID 177239309

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

ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239309) has the molecular formula C16H9Cl3F2N2O3S and a molecular weight of 453.68 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 177239309
• Molecular Formula: C16H9Cl3F2N2O3S
• Molecular Weight: 453.68 g/mol
• Exact Mass: 451.94
• IUPAC Name: ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(Sc2c(Cl)ccc(C#N)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C16H9Cl3F2N2O3S/c1-2-26-15(25)11-9(5-10(16(19,20)21)23-14(11)24)27-13-8(17)4-3-7(6-22)12(13)18/h3-5H,2H2,1H3,(H,23,24)
• InChIKey: XYNPQPJTUKDFCE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 82.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.68
LogP ≤ 5	5.17
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-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177239309) is ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

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

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

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

The InChIKey is XYNPQPJTUKDFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3F2N2O3S/c1-2-26-15(25)11-9(5-10(16(19,20)21)23-14(11)24)27-13-8(17)4-3-7(6-22)12(13)18/h3-5H,2H2,1H3,(H,23,24).

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

ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 453.68 g/mol, XLogP of 5.17, 5 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-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).