ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate

C20H16N2O3S — CID 59384884

IUPACethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2cc3ccccc3cn2)oc1-c1cccs1
InChIInChI=1S/C20H16N2O3S/c1-2-24-18(23)11-15-19(17-8-5-9-26-17)25-20(22-15)16-10-13-6-3-4-7-14(13)12-21-16/h3-10,12H,2,11H2,1H3
InChIKeyVTHSTSOMERTQCW-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.72
Rot. Bonds5

About ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate

ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate (PubChem CID 59384884) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate
PubChem CID59384884
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Nameethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2cc3ccccc3cn2)oc1-c1cccs1
InChIInChI=1S/C20H16N2O3S/c1-2-24-18(23)11-15-19(17-8-5-9-26-17)25-20(22-15)16-10-13-6-3-4-7-14(13)12-21-16/h3-10,12H,2,11H2,1H3
InChIKeyVTHSTSOMERTQCW-UHFFFAOYSA-N
XLogP4.72
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate?
The IUPAC name of ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate (CID 59384884) is ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate is CCOC(=O)Cc1nc(-c2cc3ccccc3cn2)oc1-c1cccs1.
What is the InChIKey of ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate?
The InChIKey is VTHSTSOMERTQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-2-24-18(23)11-15-19(17-8-5-9-26-17)25-20(22-15)16-10-13-6-3-4-7-14(13)12-21-16/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate?
ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate has a molecular weight of 364.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate is sourced from PubChem (CID 59384884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).