ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate

C21H19N3O5S — CID 68570069

IUPACethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate
SMILESCCOC(=O)Oc1cncc2c(COc3cc(-c4nnc(C)o4)ccc3C)csc12
InChIInChI=1S/C21H19N3O5S/c1-4-26-21(25)29-18-9-22-8-16-15(11-30-19(16)18)10-27-17-7-14(6-5-12(17)2)20-24-23-13(3)28-20/h5-9,11H,4,10H2,1-3H3
InChIKeyYMPBORKAOAEPOM-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.08
Rot. Bonds6

About ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate

ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate (PubChem CID 68570069) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate
PubChem CID68570069
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Nameethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate
SMILESCCOC(=O)Oc1cncc2c(COc3cc(-c4nnc(C)o4)ccc3C)csc12
InChIInChI=1S/C21H19N3O5S/c1-4-26-21(25)29-18-9-22-8-16-15(11-30-19(16)18)10-27-17-7-14(6-5-12(17)2)20-24-23-13(3)28-20/h5-9,11H,4,10H2,1-3H3
InChIKeyYMPBORKAOAEPOM-UHFFFAOYSA-N
XLogP5.08
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate?
The IUPAC name of ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate (CID 68570069) is ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate.
What is the SMILES notation for ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate?
The canonical SMILES for ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate is CCOC(=O)Oc1cncc2c(COc3cc(-c4nnc(C)o4)ccc3C)csc12.
What is the InChIKey of ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate?
The InChIKey is YMPBORKAOAEPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-4-26-21(25)29-18-9-22-8-16-15(11-30-19(16)18)10-27-17-7-14(6-5-12(17)2)20-24-23-13(3)28-20/h5-9,11H,4,10H2,1-3H3.
What are the key properties of ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate?
ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate has a molecular weight of 425.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate is sourced from PubChem (CID 68570069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).