ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate

C21H21N3O4S — CID 59577636

IUPACethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate
SMILESCCOC(=O)CCN(C)Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
InChIInChI=1S/C21H21N3O4S/c1-3-26-19(25)8-10-24(2)12-14-13-27-17-11-15(6-7-16(14)17)28-21-23-20-18(29-21)5-4-9-22-20/h4-7,9,11,13H,3,8,10,12H2,1-2H3
InChIKeyZJVRBIZOXLHGIZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.61
Rot. Bonds8

About ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate

ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate (PubChem CID 59577636) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate
PubChem CID59577636
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate
SMILESCCOC(=O)CCN(C)Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
InChIInChI=1S/C21H21N3O4S/c1-3-26-19(25)8-10-24(2)12-14-13-27-17-11-15(6-7-16(14)17)28-21-23-20-18(29-21)5-4-9-22-20/h4-7,9,11,13H,3,8,10,12H2,1-2H3
InChIKeyZJVRBIZOXLHGIZ-UHFFFAOYSA-N
XLogP4.61
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate (CID 59577636) is ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate is CCOC(=O)CCN(C)Cc1coc2cc(Oc3nc4ncccc4s3)ccc12.
What is the InChIKey of ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate?
The InChIKey is ZJVRBIZOXLHGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-26-19(25)8-10-24(2)12-14-13-27-17-11-15(6-7-16(14)17)28-21-23-20-18(29-21)5-4-9-22-20/h4-7,9,11,13H,3,8,10,12H2,1-2H3.
What are the key properties of ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate?
ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate has a molecular weight of 411.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate is sourced from PubChem (CID 59577636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).