(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C23H17N3O5S — CID 27293080

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C23H17N3O5S/c27-19(30-12-18-24-21(25-31-18)15-9-11-32-13-15)8-3-10-26-22(28)16-6-1-4-14-5-2-7-17(20(14)16)23(26)29/h1-2,4-7,9,11,13H,3,8,10,12H2
InChIKeyKIFBHUUYLGOVJN-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.07
Rot. Bonds7

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 27293080) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID27293080
Molecular FormulaC23H17N3O5S
Molecular Weight447.47 g/mol
Exact Mass447.09
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C23H17N3O5S/c27-19(30-12-18-24-21(25-31-18)15-9-11-32-13-15)8-3-10-26-22(28)16-6-1-4-14-5-2-7-17(20(14)16)23(26)29/h1-2,4-7,9,11,13H,3,8,10,12H2
InChIKeyKIFBHUUYLGOVJN-UHFFFAOYSA-N
XLogP4.07
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.07
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 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310620
(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27324165
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate
CID 55701238
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 27304352
(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184898
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
(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 4-iodobenzoate
CID 26735067
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2,5-difluorophenyl)sulfanylacetate
CID 9001071
(4-pyrazol-1-ylphenyl)methyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 33078666
(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 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 27293080) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCc1nc(-c2ccsc2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is KIFBHUUYLGOVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S/c27-19(30-12-18-24-21(25-31-18)15-9-11-32-13-15)8-3-10-26-22(28)16-6-1-4-14-5-2-7-17(20(14)16)23(26)29/h1-2,4-7,9,11,13H,3,8,10,12H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 447.47 g/mol, XLogP of 4.07, 7 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 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 27293080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).