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

C23H23Cl3F2N2O5S — CID 177239139

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

ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239139) has the molecular formula C23H23Cl3F2N2O5S and a molecular weight of 583.87 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 177239139
• Molecular Formula: C23H23Cl3F2N2O5S
• Molecular Weight: 583.87 g/mol
• Exact Mass: 582.04
• IUPAC Name: ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(Sc2c(Cl)ccc(C3CN(C(=O)OC(C)(C)C)C3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C23H23Cl3F2N2O5S/c1-5-34-20(32)16-14(8-15(23(26,27)28)29-19(16)31)36-18-13(24)7-6-12(17(18)25)11-9-30(10-11)21(33)35-22(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H,29,31)
• InChIKey: OROFXIGHCYZUCW-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.87
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177239139) is ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)ccc(C3CN(C(=O)OC(C)(C)C)C3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.

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

The InChIKey is OROFXIGHCYZUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3F2N2O5S/c1-5-34-20(32)16-14(8-15(23(26,27)28)29-19(16)31)36-18-13(24)7-6-12(17(18)25)11-9-30(10-11)21(33)35-22(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H,29,31).

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

ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 583.87 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).