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

C27H16N2O5S — CID 16577503

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C27H16N2O5S/c30-25-20-6-1-4-16-5-2-7-21(24(16)20)26(31)29(25)19-11-9-17(10-12-19)27(32)33-15-18-14-22(34-28-18)23-8-3-13-35-23/h1-14H,15H2
InChIKeyBBASGUVYEBPZHD-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.71
Rot. Bonds5

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

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 16577503) has the molecular formula C27H16N2O5S and a molecular weight of 480.50 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID16577503
Molecular FormulaC27H16N2O5S
Molecular Weight480.50 g/mol
Exact Mass480.08
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C27H16N2O5S/c30-25-20-6-1-4-16-5-2-7-21(24(16)20)26(31)29(25)19-11-9-17(10-12-19)27(32)33-15-18-14-22(34-28-18)23-8-3-13-35-23/h1-14H,15H2
InChIKeyBBASGUVYEBPZHD-UHFFFAOYSA-N
XLogP5.71
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-propan-2-yloxybenzoate
CID 8751669
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-fluorobenzoate
CID 16870177
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16870213
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-acetamidobenzoate
CID 8741850
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18277711
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 46827770
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate
CID 8975196
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
CID 8650258
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate
CID 45497902
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate
CID 26780410
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 1341941

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 16577503) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is O=C(OCc1cc(-c2cccs2)on1)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is BBASGUVYEBPZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O5S/c30-25-20-6-1-4-16-5-2-7-21(24(16)20)26(31)29(25)19-11-9-17(10-12-19)27(32)33-15-18-14-22(34-28-18)23-8-3-13-35-23/h1-14H,15H2.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 480.50 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 16577503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).