[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C15H21NO6S — CID 16531529

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(C)oc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO6S/c1-4-16(12-5-6-23(19,20)9-12)14(17)8-21-15(18)13-7-10(2)22-11(13)3/h7,12H,4-6,8-9H2,1-3H3
InChIKeyDGPVZHHYFHZLEJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.09
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 16531529) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID16531529
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(C)oc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO6S/c1-4-16(12-5-6-23(19,20)9-12)14(17)8-21-15(18)13-7-10(2)22-11(13)3/h7,12H,4-6,8-9H2,1-3H3
InChIKeyDGPVZHHYFHZLEJ-UHFFFAOYSA-N
XLogP1.09
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 3272637
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604182
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2637989
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2479836
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7897272

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 16531529) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is CCN(C(=O)COC(=O)c1cc(C)oc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is DGPVZHHYFHZLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-4-16(12-5-6-23(19,20)9-12)14(17)8-21-15(18)13-7-10(2)22-11(13)3/h7,12H,4-6,8-9H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 16531529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).