[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C19H23NO7S — CID 40607199

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C19H23NO7S/c1-4-25-14-5-6-16-15(9-14)12(2)18(27-16)19(22)26-10-17(21)20(3)13-7-8-28(23,24)11-13/h5-6,9,13H,4,7-8,10-11H2,1-3H3/t13-/m1/s1
InChIKeyPXDHWYSTBDDKIU-CYBMUJFWSA-N
MW409.46 g/mol
LogP1.94
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 40607199) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID40607199
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C19H23NO7S/c1-4-25-14-5-6-16-15(9-14)12(2)18(27-16)19(22)26-10-17(21)20(3)13-7-8-28(23,24)11-13/h5-6,9,13H,4,7-8,10-11H2,1-3H3/t13-/m1/s1
InChIKeyPXDHWYSTBDDKIU-CYBMUJFWSA-N
XLogP1.94
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-5-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 9344385
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 5041411
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2479836
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736688
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8530102
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide
CID 55394465
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42972260
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2640021
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46793931
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3351955
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 7643711

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 40607199) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is PXDHWYSTBDDKIU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-4-25-14-5-6-16-15(9-14)12(2)18(27-16)19(22)26-10-17(21)20(3)13-7-8-28(23,24)11-13/h5-6,9,13H,4,7-8,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 40607199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).