2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

C20H22N2O5S — CID 124785451

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O5S/c23-18(12-21-19(24)16-8-4-5-9-17(16)20(21)25)22(14-6-2-1-3-7-14)15-10-11-28(26,27)13-15/h1-7,15-17H,8-13H2/t15-,16+,17+/m0/s1
InChIKeyAOQFPKIJRZNGLJ-GVDBMIGSSA-N
MW402.47 g/mol
LogP1.16
Rot. Bonds4

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (PubChem CID 124785451) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
PubChem CID124785451
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O5S/c23-18(12-21-19(24)16-8-4-5-9-17(16)20(21)25)22(14-6-2-1-3-7-14)15-10-11-28(26,27)13-15/h1-7,15-17H,8-13H2/t15-,16+,17+/m0/s1
InChIKeyAOQFPKIJRZNGLJ-GVDBMIGSSA-N
XLogP1.16
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-phenylacetamide
CID 40846749
2-benzylsulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7377168
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-phenylacetamide
CID 7952272
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 40846751
N-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7697526
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenyl)sulfanyl-N-phenylacetamide
CID 7964653
2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41112293
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
2-[(4R)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41119736
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41256106

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (CID 124785451) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The InChIKey is AOQFPKIJRZNGLJ-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-18(12-21-19(24)16-8-4-5-9-17(16)20(21)25)22(14-6-2-1-3-7-14)15-10-11-28(26,27)13-15/h1-7,15-17H,8-13H2/t15-,16+,17+/m0/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide has a molecular weight of 402.47 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is sourced from PubChem (CID 124785451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).