[4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate

C17H15N3O5S — CID 175909195

IUPAC[4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate
SMILESCCn1on(OC(=O)c2ccccc2)oc2c(C)c(-c3ncco3)sc21
InChIInChI=1S/C17H15N3O5S/c1-3-19-16-13(11(2)14(26-16)15-18-9-10-22-15)23-20(25-19)24-17(21)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyWKQDBYIQRBMKID-UHFFFAOYSA-N
MW373.39 g/mol
LogP4.07
Rot. Bonds4

About [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate

[4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate (PubChem CID 175909195) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate.

Molecular Properties

Compound Name[4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate
PubChem CID175909195
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name[4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate
SMILESCCn1on(OC(=O)c2ccccc2)oc2c(C)c(-c3ncco3)sc21
InChIInChI=1S/C17H15N3O5S/c1-3-19-16-13(11(2)14(26-16)15-18-9-10-22-15)23-20(25-19)24-17(21)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyWKQDBYIQRBMKID-UHFFFAOYSA-N
XLogP4.07
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate?
The IUPAC name of [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate (CID 175909195) is [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate.
What is the SMILES notation for [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate?
The canonical SMILES for [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate is CCn1on(OC(=O)c2ccccc2)oc2c(C)c(-c3ncco3)sc21.
What is the InChIKey of [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate?
The InChIKey is WKQDBYIQRBMKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-3-19-16-13(11(2)14(26-16)15-18-9-10-22-15)23-20(25-19)24-17(21)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3.
What are the key properties of [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate?
[4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate has a molecular weight of 373.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl] benzoate is sourced from PubChem (CID 175909195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).