ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate

C22H25NO6S — CID 166788149

IUPACethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate
SMILESCCOC(=O)Cc1coc2ccc3cc(OCCN4CCS(=O)(=O)CC4)ccc3c12
InChIInChI=1S/C22H25NO6S/c1-2-27-21(24)14-17-15-29-20-6-3-16-13-18(4-5-19(16)22(17)20)28-10-7-23-8-11-30(25,26)12-9-23/h3-6,13,15H,2,7-12,14H2,1H3
InChIKeyUAAIJZJUDNTPCA-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.80
Rot. Bonds7

About ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate

ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate (PubChem CID 166788149) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate
PubChem CID166788149
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Nameethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate
SMILESCCOC(=O)Cc1coc2ccc3cc(OCCN4CCS(=O)(=O)CC4)ccc3c12
InChIInChI=1S/C22H25NO6S/c1-2-27-21(24)14-17-15-29-20-6-3-16-13-18(4-5-19(16)22(17)20)28-10-7-23-8-11-30(25,26)12-9-23/h3-6,13,15H,2,7-12,14H2,1H3
InChIKeyUAAIJZJUDNTPCA-UHFFFAOYSA-N
XLogP2.80
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-(2-bromoethoxy)-1-benzofuran-3-yl]acetate
CID 168752670
ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate
CID 167001179
3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione
CID 170029225
carbanide;ethyl 2-(6-hydroxybenzo[f][1]benzofuran-3-yl)acetate;ethyl 2-[6-(2-piperidin-1-ylethoxy)benzo[f][1]benzofuran-3-yl]acetate;3-[6-(2-piperidin-1-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione;tungsten
CID 158143795
bis(carbon dioxide);1-propylbenzo[e][1]benzofuran-7-ol;1-[2-(1-propylbenzo[e][1]benzofuran-7-yl)oxyethyl]pyrrolidine;4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 160754121
ethyl 5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxylate
CID 18668888
(3R)-3-[7-[3-(4-methylpiperazin-1-yl)propoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 160897263
ethyl 2-(6-phenylmethoxy-1-benzofuran-3-yl)acetate
CID 91423659
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525583
2-(2-chlorophenoxy)ethyl 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901560
(8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione
CID 166645490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate?
The IUPAC name of ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate (CID 166788149) is ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate?
The canonical SMILES for ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate is CCOC(=O)Cc1coc2ccc3cc(OCCN4CCS(=O)(=O)CC4)ccc3c12.
What is the InChIKey of ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate?
The InChIKey is UAAIJZJUDNTPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-2-27-21(24)14-17-15-29-20-6-3-16-13-18(4-5-19(16)22(17)20)28-10-7-23-8-11-30(25,26)12-9-23/h3-6,13,15H,2,7-12,14H2,1H3.
What are the key properties of ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate?
ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate has a molecular weight of 431.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate is sourced from PubChem (CID 166788149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).