4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one

C23H18N4O2S — CID 9354007

IUPAC4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(Cc3nc(-c4cccs4)no3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H18N4O2S/c1-14-9-10-15(2)18(12-14)21-16-6-3-4-7-17(16)23(28)27(25-21)13-20-24-22(26-29-20)19-8-5-11-30-19/h3-12H,13H2,1-2H3
InChIKeyBNOKVXYHYBWAII-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.84
Rot. Bonds4

About 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one

4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one (PubChem CID 9354007) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one
PubChem CID9354007
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(Cc3nc(-c4cccs4)no3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H18N4O2S/c1-14-9-10-15(2)18(12-14)21-16-6-3-4-7-17(16)23(28)27(25-21)13-20-24-22(26-29-20)19-8-5-11-30-19/h3-12H,13H2,1-2H3
InChIKeyBNOKVXYHYBWAII-UHFFFAOYSA-N
XLogP4.84
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one?
The IUPAC name of 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one (CID 9354007) is 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one is Cc1ccc(C)c(-c2nn(Cc3nc(-c4cccs4)no3)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one?
The InChIKey is BNOKVXYHYBWAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-14-9-10-15(2)18(12-14)21-16-6-3-4-7-17(16)23(28)27(25-21)13-20-24-22(26-29-20)19-8-5-11-30-19/h3-12H,13H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one?
4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one has a molecular weight of 414.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 9354007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).