[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

C19H21NO8S — CID 55304815

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCCN(C(=O)COC(=O)COc1ccc2ccc(=O)oc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO8S/c1-2-20(14-7-8-29(24,25)12-14)17(21)10-27-19(23)11-26-15-5-3-13-4-6-18(22)28-16(13)9-15/h3-6,9,14H,2,7-8,10-12H2,1H3
InChIKeyRFJXKFJADNEBSH-UHFFFAOYSA-N
MW423.44 g/mol
LogP0.75
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 55304815) has the molecular formula C19H21NO8S and a molecular weight of 423.44 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
PubChem CID55304815
Molecular FormulaC19H21NO8S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCCN(C(=O)COC(=O)COc1ccc2ccc(=O)oc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO8S/c1-2-20(14-7-8-29(24,25)12-14)17(21)10-27-19(23)11-26-15-5-3-13-4-6-18(22)28-16(13)9-15/h3-6,9,14H,2,7-8,10-12H2,1H3
InChIKeyRFJXKFJADNEBSH-UHFFFAOYSA-N
XLogP0.75
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8013845
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55304913
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795743
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7897272
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-quinolin-6-yloxyacetamide
CID 112978632
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 16531529
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7704546
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318334

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (CID 55304815) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is CCN(C(=O)COC(=O)COc1ccc2ccc(=O)oc2c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is RFJXKFJADNEBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8S/c1-2-20(14-7-8-29(24,25)12-14)17(21)10-27-19(23)11-26-15-5-3-13-4-6-18(22)28-16(13)9-15/h3-6,9,14H,2,7-8,10-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 423.44 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 55304815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).