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

C26H21N3O5S — CID 4847981

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C26H21N3O5S/c27-13-15-35-21-11-2-1-10-20(21)28-22(30)16-34-23(31)12-5-14-29-25(32)18-8-3-6-17-7-4-9-19(24(17)18)26(29)33/h1-4,6-11H,5,12,14-16H2,(H,28,30)
InChIKeyWONGTNMDBSPKNL-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.01
Rot. Bonds9

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

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 4847981) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID4847981
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C26H21N3O5S/c27-13-15-35-21-11-2-1-10-20(21)28-22(30)16-34-23(31)12-5-14-29-25(32)18-8-3-6-17-7-4-9-19(24(17)18)26(29)33/h1-4,6-11H,5,12,14-16H2,(H,28,30)
InChIKeyWONGTNMDBSPKNL-UHFFFAOYSA-N
XLogP4.01
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16591431
[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-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3638167
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 33197301
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821964
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843288
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532178
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306369

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 4847981) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is N#CCSc1ccccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is WONGTNMDBSPKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c27-13-15-35-21-11-2-1-10-20(21)28-22(30)16-34-23(31)12-5-14-29-25(32)18-8-3-6-17-7-4-9-19(24(17)18)26(29)33/h1-4,6-11H,5,12,14-16H2,(H,28,30).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 487.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 4847981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).