[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C15H17NO7S — CID 2997647

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H17NO7S/c17-14(16-10-5-6-24(19,20)9-10)8-22-15(18)13-7-21-11-3-1-2-4-12(11)23-13/h1-4,10,13H,5-9H2,(H,16,17)
InChIKeyZPVTXGQBHABREJ-UHFFFAOYSA-N
MW355.37 g/mol
LogP-0.33
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2997647) has the molecular formula C15H17NO7S and a molecular weight of 355.37 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2997647
Molecular FormulaC15H17NO7S
Molecular Weight355.37 g/mol
Exact Mass355.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H17NO7S/c17-14(16-10-5-6-24(19,20)9-10)8-22-15(18)13-7-21-11-3-1-2-4-12(11)23-13/h1-4,10,13H,5-9H2,(H,16,17)
InChIKeyZPVTXGQBHABREJ-UHFFFAOYSA-N
XLogP-0.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-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

N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 2850487
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 2935977
2-(Cyclohexylamino)-2-oxoethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 4008481
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 4520259
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 16276856
1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, 2-(4-methyl-3-oxo-1-thia-4,8-diazaspiro(4.5)dec-8-yl)ethyl ester
CID 215921
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
CID 3457529
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 24687720
3-Sulfanylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-hydroxybutanoate
CID 44371831
3-Sulfanylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetate
CID 44371866
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide
CID 2891697
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenoxy)acetamide
CID 2918502

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2997647) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)C1COc2ccccc2O1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is ZPVTXGQBHABREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7S/c17-14(16-10-5-6-24(19,20)9-10)8-22-15(18)13-7-21-11-3-1-2-4-12(11)23-13/h1-4,10,13H,5-9H2,(H,16,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 355.37 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2997647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).