[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate

C20H21NO5S — CID 46661367

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c3c(cccc13)CC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21NO5S/c1-21(15-9-10-27(24,25)12-15)18(22)11-26-20(23)17-8-7-14-6-5-13-3-2-4-16(17)19(13)14/h2-4,7-8,15H,5-6,9-12H2,1H3
InChIKeyJOBDOBMBMCHZCJ-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.74
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate (PubChem CID 46661367) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
PubChem CID46661367
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c3c(cccc13)CC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21NO5S/c1-21(15-9-10-27(24,25)12-15)18(22)11-26-20(23)17-8-7-14-6-5-13-3-2-4-16(17)19(13)14/h2-4,7-8,15H,5-6,9-12H2,1H3
InChIKeyJOBDOBMBMCHZCJ-UHFFFAOYSA-N
XLogP1.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 2486880
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 41144257
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 5123376
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650584
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7699545
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 6599740

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate (CID 46661367) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate is CN(C(=O)COC(=O)c1ccc2c3c(cccc13)CC2)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
The InChIKey is JOBDOBMBMCHZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-21(15-9-10-27(24,25)12-15)18(22)11-26-20(23)17-8-7-14-6-5-13-3-2-4-16(17)19(13)14/h2-4,7-8,15H,5-6,9-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate is sourced from PubChem (CID 46661367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).