(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

C18H13N3O5S — CID 9310620

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C18H13N3O5S/c22-15-7-11-3-1-2-4-13(11)18(24)21(15)8-16(23)25-9-14-19-17(20-26-14)12-5-6-27-10-12/h1-6,10H,7-9H2
InChIKeyUUPDVECDONPMFG-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.07
Rot. Bonds5

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (PubChem CID 9310620) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
PubChem CID9310620
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C18H13N3O5S/c22-15-7-11-3-1-2-4-13(11)18(24)21(15)8-16(23)25-9-14-19-17(20-26-14)12-5-6-27-10-12/h1-6,10H,7-9H2
InChIKeyUUPDVECDONPMFG-UHFFFAOYSA-N
XLogP2.07
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27293080
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 27304352
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55476823
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate
CID 55701238
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310619
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9380576
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27381247
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
2-[2-oxo-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]isoindole-1,3-dione
CID 121097155
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2,5-difluorophenyl)sulfanylacetate
CID 9001071
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27382976
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (CID 9310620) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is O=C(CN1C(=O)Cc2ccccc2C1=O)OCc1nc(-c2ccsc2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The InChIKey is UUPDVECDONPMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c22-15-7-11-3-1-2-4-13(11)18(24)21(15)8-16(23)25-9-14-19-17(20-26-14)12-5-6-27-10-12/h1-6,10H,7-9H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate has a molecular weight of 383.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 9310620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).