[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

C20H29NO7S — CID 55326224

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)N(CC)C2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C20H29NO7S/c1-4-10-27-17-8-7-15(12-18(17)26-6-3)20(23)28-13-19(22)21(5-2)16-9-11-29(24,25)14-16/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3
InChIKeyGJIOGFIOCLVXQT-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.07
Rot. Bonds10

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (PubChem CID 55326224) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
PubChem CID55326224
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)N(CC)C2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C20H29NO7S/c1-4-10-27-17-8-7-15(12-18(17)26-6-3)20(23)28-13-19(22)21(5-2)16-9-11-29(24,25)14-16/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3
InChIKeyGJIOGFIOCLVXQT-UHFFFAOYSA-N
XLogP2.07
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[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-[[(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)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970699
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628563
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501238
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55304653
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 75458942

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (CID 55326224) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)N(CC)C2CCS(=O)(=O)C2)cc1OCC.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is GJIOGFIOCLVXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-4-10-27-17-8-7-15(12-18(17)26-6-3)20(23)28-13-19(22)21(5-2)16-9-11-29(24,25)14-16/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 427.52 g/mol, XLogP of 2.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 55326224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).