[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C25H20F2N2O5S — CID 16591431

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C25H20F2N2O5S/c26-25(27)35-19-11-2-1-10-18(19)28-20(30)14-34-21(31)12-5-13-29-23(32)16-8-3-6-15-7-4-9-17(22(15)16)24(29)33/h1-4,6-11,25H,5,12-14H2,(H,28,30)
InChIKeyRKHCMMAAFTWUAY-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.71
Rot. Bonds9

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 16591431) has the molecular formula C25H20F2N2O5S and a molecular weight of 498.51 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID16591431
Molecular FormulaC25H20F2N2O5S
Molecular Weight498.51 g/mol
Exact Mass498.11
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C25H20F2N2O5S/c26-25(27)35-19-11-2-1-10-18(19)28-20(30)14-34-21(31)12-5-13-29-23(32)16-8-3-6-15-7-4-9-17(22(15)16)24(29)33/h1-4,6-11,25H,5,12-14H2,(H,28,30)
InChIKeyRKHCMMAAFTWUAY-UHFFFAOYSA-N
XLogP4.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4847981
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3638167
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 23967060
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
CID 27929428
2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3937660
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16601030
(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16581766

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 16591431) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1SC(F)F.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is RKHCMMAAFTWUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O5S/c26-25(27)35-19-11-2-1-10-18(19)28-20(30)14-34-21(31)12-5-13-29-23(32)16-8-3-6-15-7-4-9-17(22(15)16)24(29)33/h1-4,6-11,25H,5,12-14H2,(H,28,30).
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 498.51 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 16591431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).