ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate

C21H26N2O4S — CID 59737998

IUPACethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c(s1)-c1cc(OCCN3CCOCC3)ccc1CCC2
InChIInChI=1S/C21H26N2O4S/c1-2-26-21(24)20-22-18-5-3-4-15-6-7-16(14-17(15)19(18)28-20)27-13-10-23-8-11-25-12-9-23/h6-7,14H,2-5,8-13H2,1H3
InChIKeyCXYQAEXLUZNLIS-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.19
Rot. Bonds6

About ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate

ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate (PubChem CID 59737998) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
PubChem CID59737998
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c(s1)-c1cc(OCCN3CCOCC3)ccc1CCC2
InChIInChI=1S/C21H26N2O4S/c1-2-26-21(24)20-22-18-5-3-4-15-6-7-16(14-17(15)19(18)28-20)27-13-10-23-8-11-25-12-9-23/h6-7,14H,2-5,8-13H2,1H3
InChIKeyCXYQAEXLUZNLIS-UHFFFAOYSA-N
XLogP3.19
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate with MolForge

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Related Compounds

ethyl 5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxylate
CID 18668888
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CID 11623861
ethyl 5-(2-morpholin-4-ylethoxy)-3-oxo-1-phenylindene-2-carboxylate
CID 68697506
ethyl 2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetate
CID 56640834
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
4-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]morpholine
CID 69000749
4-[2-[(2-methyl-1-benzofuran-6-yl)oxy]ethyl]morpholine
CID 143026753
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
1-[5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]ethanone
CID 90083469
methyl 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 143419572
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436

Frequently Asked Questions

What is the IUPAC name of ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
The IUPAC name of ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate (CID 59737998) is ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
The canonical SMILES for ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate is CCOC(=O)c1nc2c(s1)-c1cc(OCCN3CCOCC3)ccc1CCC2.
What is the InChIKey of ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
The InChIKey is CXYQAEXLUZNLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-2-26-21(24)20-22-18-5-3-4-15-6-7-16(14-17(15)19(18)28-20)27-13-10-23-8-11-25-12-9-23/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(2-morpholin-4-ylethoxy)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate is sourced from PubChem (CID 59737998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).