2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate

C18H13F3N2O4S — CID 33226222

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccnc1SCC(F)(F)F
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)10-28-14-13(6-3-7-22-14)17(26)27-9-8-23-15(24)11-4-1-2-5-12(11)16(23)25/h1-7H,8-10H2
InChIKeyZYUBGFILZQCIHM-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.19
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate (PubChem CID 33226222) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
PubChem CID33226222
Molecular FormulaC18H13F3N2O4S
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccnc1SCC(F)(F)F
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)10-28-14-13(6-3-7-22-14)17(26)27-9-8-23-15(24)11-4-1-2-5-12(11)16(23)25/h1-7H,8-10H2
InChIKeyZYUBGFILZQCIHM-UHFFFAOYSA-N
XLogP3.19
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.19
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

2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515071
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
CID 4537323
(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
CID 16524312
2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate
CID 46640718
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate (CID 33226222) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccnc1SCC(F)(F)F.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is ZYUBGFILZQCIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c19-18(20,21)10-28-14-13(6-3-7-22-14)17(26)27-9-8-23-15(24)11-4-1-2-5-12(11)16(23)25/h1-7H,8-10H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 410.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 33226222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).