tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C23H22N4O4S — CID 2412730

IUPACtert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C23H22N4O4S/c1-23(2,3)31-18(28)14-32-22-25-24-20(30-22)19-16-11-7-8-12-17(16)21(29)27(26-19)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3
InChIKeyVKIPVQNFINALLH-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 2412730) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID2412730
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Nametert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C23H22N4O4S/c1-23(2,3)31-18(28)14-32-22-25-24-20(30-22)19-16-11-7-8-12-17(16)21(29)27(26-19)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3
InChIKeyVKIPVQNFINALLH-UHFFFAOYSA-N
XLogP3.93
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 2412730) is tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1.
What is the InChIKey of tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is VKIPVQNFINALLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-23(2,3)31-18(28)14-32-22-25-24-20(30-22)19-16-11-7-8-12-17(16)21(29)27(26-19)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 450.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2412730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).