[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C23H24N2O7S — CID 40783637

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H24N2O7S/c1-24(16-10-12-33(30,31)14-16)19(26)13-32-20(27)9-4-11-25-22(28)17-7-2-5-15-6-3-8-18(21(15)17)23(25)29/h2-3,5-8,16H,4,9-14H2,1H3/t16-/m0/s1
InChIKeyXWHQRLNCUJKWMB-INIZCTEOSA-N
MW472.52 g/mol
LogP1.40
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 40783637) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID40783637
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H24N2O7S/c1-24(16-10-12-33(30,31)14-16)19(26)13-32-20(27)9-4-11-25-22(28)17-7-2-5-15-6-3-8-18(21(15)17)23(25)29/h2-3,5-8,16H,4,9-14H2,1H3/t16-/m0/s1
InChIKeyXWHQRLNCUJKWMB-INIZCTEOSA-N
XLogP1.40
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 40783636
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3587605
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976
ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
CID 4807784
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 41144257
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 46812912
N-cyclohexyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-ethylbutanamide
CID 18156103
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25353996
N-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 113201654
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 40783637) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is CN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is XWHQRLNCUJKWMB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-24(16-10-12-33(30,31)14-16)19(26)13-32-20(27)9-4-11-25-22(28)17-7-2-5-15-6-3-8-18(21(15)17)23(25)29/h2-3,5-8,16H,4,9-14H2,1H3/t16-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 472.52 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 40783637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).