ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C24H24N4O4S — CID 2879844

IUPACethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)OCC
InChIInChI=1S/C24H24N4O4S/c1-3-13-27-19(25-26-24(27)33-15-20(29)32-4-2)12-7-14-28-22(30)17-10-5-8-16-9-6-11-18(21(16)17)23(28)31/h3,5-6,8-11H,1,4,7,12-15H2,2H3
InChIKeyMIZZWRMIRJSRRY-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.50
Rot. Bonds10

About ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2879844) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2879844
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Nameethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)OCC
InChIInChI=1S/C24H24N4O4S/c1-3-13-27-19(25-26-24(27)33-15-20(29)32-4-2)12-7-14-28-22(30)17-10-5-8-16-9-6-11-18(21(16)17)23(28)31/h3,5-6,8-11H,1,4,7,12-15H2,2H3
InChIKeyMIZZWRMIRJSRRY-UHFFFAOYSA-N
XLogP3.50
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650
2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione
CID 3741617
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
ethyl 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17262856
ethyl 2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19632288
ethyl 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17305411
ethyl 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 21166153
ethyl 2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17307526
2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17136573
methyl 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17263504
butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 84601915
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2879844) is ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is C=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)OCC.
What is the InChIKey of ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is MIZZWRMIRJSRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-3-13-27-19(25-26-24(27)33-15-20(29)32-4-2)12-7-14-28-22(30)17-10-5-8-16-9-6-11-18(21(16)17)23(28)31/h3,5-6,8-11H,1,4,7,12-15H2,2H3.
What are the key properties of ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 464.55 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2879844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).