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

C15H10Cl3F2NO4S — CID 177239709

IUPACmethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H10Cl3F2NO4S/c1-25-14(24)10-8(4-9(15(18,19)20)21-13(10)23)26-12-7(16)3-2-6(5-22)11(12)17/h2-4,22H,5H2,1H3,(H,21,23)
InChIKeyDYLVLLOAWUURAS-UHFFFAOYSA-N
MW444.67 g/mol
LogP4.40
Rot. Bonds5

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

methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239709) has the molecular formula C15H10Cl3F2NO4S and a molecular weight of 444.67 g/mol. Its IUPAC name is methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177239709
Molecular FormulaC15H10Cl3F2NO4S
Molecular Weight444.67 g/mol
Exact Mass442.94
IUPAC Namemethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H10Cl3F2NO4S/c1-25-14(24)10-8(4-9(15(18,19)20)21-13(10)23)26-12-7(16)3-2-6(5-22)11(12)17/h2-4,22H,5H2,1H3,(H,21,23)
InChIKeyDYLVLLOAWUURAS-UHFFFAOYSA-N
XLogP4.40
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177239709) is methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is DYLVLLOAWUURAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3F2NO4S/c1-25-14(24)10-8(4-9(15(18,19)20)21-13(10)23)26-12-7(16)3-2-6(5-22)11(12)17/h2-4,22H,5H2,1H3,(H,21,23).
What are the key properties of methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 444.67 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).