[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C20H23NO8S — CID 4831229

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCCN(C(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23NO8S/c1-3-21(14-6-7-30(25,26)12-14)18(22)10-28-20(24)11-27-15-4-5-16-13(2)8-19(23)29-17(16)9-15/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
InChIKeyOIELGYNBMOOZHF-UHFFFAOYSA-N
MW437.47 g/mol
LogP1.06
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 4831229) has the molecular formula C20H23NO8S and a molecular weight of 437.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID4831229
Molecular FormulaC20H23NO8S
Molecular Weight437.47 g/mol
Exact Mass437.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCCN(C(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23NO8S/c1-3-21(14-6-7-30(25,26)12-14)18(22)10-28-20(24)11-27-15-4-5-16-13(2)8-19(23)29-17(16)9-15/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
InChIKeyOIELGYNBMOOZHF-UHFFFAOYSA-N
XLogP1.06
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 51.06
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

N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N-methyl-2-[3-(3-methyl-butoxy)-phenoxy]-acetamide
CID 649793
2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 2250430
N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 3576888
[2-Oxo-2-(propan-2-ylamino)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 3887001
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 3960923
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 4993056
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-isobutyl-2-((2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 16418403
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)acetamide
CID 16420480
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-((2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 16420955
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-((4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl)oxy)-N-methylacetamide
CID 17585179
methyl (7-{2-[(1,1-dioxidotetrahydrothiophen-3-yl)(methyl)amino]-2-oxoethoxy}-4-methyl-2-oxo-2H-chromen-3-yl)acetate
CID 17585703
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24982079

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 4831229) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is CCN(C(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is OIELGYNBMOOZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO8S/c1-3-21(14-6-7-30(25,26)12-14)18(22)10-28-20(24)11-27-15-4-5-16-13(2)8-19(23)29-17(16)9-15/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 437.47 g/mol, XLogP of 1.06, 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-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 4831229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).