[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C23H20Cl2N2O7S — CID 3943396

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H20Cl2N2O7S/c1-2-26(15-7-8-35(32,33)12-15)20(28)11-34-23(31)13-3-5-16-17(9-13)22(30)27(21(16)29)14-4-6-18(24)19(25)10-14/h3-6,9-10,15H,2,7-8,11-12H2,1H3
InChIKeyHYNUXPXLDKGHEO-UHFFFAOYSA-N
MW539.39 g/mol
LogP2.99
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3943396) has the molecular formula C23H20Cl2N2O7S and a molecular weight of 539.39 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3943396
Molecular FormulaC23H20Cl2N2O7S
Molecular Weight539.39 g/mol
Exact Mass538.04
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H20Cl2N2O7S/c1-2-26(15-7-8-35(32,33)12-15)20(28)11-34-23(31)13-3-5-16-17(9-13)22(30)27(21(16)29)14-4-6-18(24)19(25)10-14/h3-6,9-10,15H,2,7-8,11-12H2,1H3
InChIKeyHYNUXPXLDKGHEO-UHFFFAOYSA-N
XLogP2.99
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate 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-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55304653
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55927581
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578733
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2637989
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979818
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604182
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 3943396) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate is CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is HYNUXPXLDKGHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O7S/c1-2-26(15-7-8-35(32,33)12-15)20(28)11-34-23(31)13-3-5-16-17(9-13)22(30)27(21(16)29)14-4-6-18(24)19(25)10-14/h3-6,9-10,15H,2,7-8,11-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 539.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3943396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).