(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate

C22H13N3O5S — CID 27304352

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H13N3O5S/c26-20-16-3-1-2-4-17(16)21(27)25(20)15-7-5-13(6-8-15)22(28)29-11-18-23-19(24-30-18)14-9-10-31-12-14/h1-10,12H,11H2
InChIKeyKHBDWPNSAXBXIC-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.96
Rot. Bonds5

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 27304352) has the molecular formula C22H13N3O5S and a molecular weight of 431.43 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID27304352
Molecular FormulaC22H13N3O5S
Molecular Weight431.43 g/mol
Exact Mass431.06
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H13N3O5S/c26-20-16-3-1-2-4-17(16)21(27)25(20)15-7-5-13(6-8-15)22(28)29-11-18-23-19(24-30-18)14-9-10-31-12-14/h1-10,12H,11H2
InChIKeyKHBDWPNSAXBXIC-UHFFFAOYSA-N
XLogP3.96
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.96
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-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18276017
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-oxazol-5-yl)benzoate
CID 55835338
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310620
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
CID 26763453
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(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-(oxolan-2-ylmethoxy)benzoate
CID 18091511
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977238
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46622620
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27293080

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 27304352) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate is O=C(OCc1nc(-c2ccsc2)no1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is KHBDWPNSAXBXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O5S/c26-20-16-3-1-2-4-17(16)21(27)25(20)15-7-5-13(6-8-15)22(28)29-11-18-23-19(24-30-18)14-9-10-31-12-14/h1-10,12H,11H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 431.43 g/mol, XLogP of 3.96, 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 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 27304352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).