(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate

C22H19N3O6S2 — CID 24674763

IUPAC(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOc1cc(NC(=O)Cc2cccs2)c(C(=O)OCc2noc(-c3ccsc3)n2)cc1OC
InChIInChI=1S/C22H19N3O6S2/c1-28-17-9-15(16(10-18(17)29-2)23-20(26)8-14-4-3-6-33-14)22(27)30-11-19-24-21(31-25-19)13-5-7-32-12-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,23,26)
InChIKeyVBDVGBLTYXBNAB-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.41
Rot. Bonds9

About (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 24674763) has the molecular formula C22H19N3O6S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID24674763
Molecular FormulaC22H19N3O6S2
Molecular Weight485.54 g/mol
Exact Mass485.07
IUPAC Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOc1cc(NC(=O)Cc2cccs2)c(C(=O)OCc2noc(-c3ccsc3)n2)cc1OC
InChIInChI=1S/C22H19N3O6S2/c1-28-17-9-15(16(10-18(17)29-2)23-20(26)8-14-4-3-6-33-14)22(27)30-11-19-24-21(31-25-19)13-5-7-32-12-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,23,26)
InChIKeyVBDVGBLTYXBNAB-UHFFFAOYSA-N
XLogP4.41
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate (CID 24674763) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate is COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCc2noc(-c3ccsc3)n2)cc1OC.
What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is VBDVGBLTYXBNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S2/c1-28-17-9-15(16(10-18(17)29-2)23-20(26)8-14-4-3-6-33-14)22(27)30-11-19-24-21(31-25-19)13-5-7-32-12-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,23,26).
What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 485.54 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 24674763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).