(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C16H10F2N2O4S — CID 8895632

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccnc1SC(F)F
InChIInChI=1S/C16H10F2N2O4S/c17-16(18)25-12-11(6-3-7-19-12)15(23)24-8-20-13(21)9-4-1-2-5-10(9)14(20)22/h1-7,16H,8H2
InChIKeyXQDYVVNBIFCUMO-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.81
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 8895632) has the molecular formula C16H10F2N2O4S and a molecular weight of 364.33 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID8895632
Molecular FormulaC16H10F2N2O4S
Molecular Weight364.33 g/mol
Exact Mass364.03
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccnc1SC(F)F
InChIInChI=1S/C16H10F2N2O4S/c17-16(18)25-12-11(6-3-7-19-12)15(23)24-8-20-13(21)9-4-1-2-5-10(9)14(20)22/h1-7,16H,8H2
InChIKeyXQDYVVNBIFCUMO-UHFFFAOYSA-N
XLogP2.81
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55381287
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55476354
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515071
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
CID 33226222
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490899
(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate
CID 16596143
(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate
CID 3380450
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377637
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18195043
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377529

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 8895632) is (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1cccnc1SC(F)F.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is XQDYVVNBIFCUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O4S/c17-16(18)25-12-11(6-3-7-19-12)15(23)24-8-20-13(21)9-4-1-2-5-10(9)14(20)22/h1-7,16H,8H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 364.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 8895632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).