7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one

C28H25N3O3S — CID 121398521

IUPAC7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one
SMILESCOc1cccc(Cc2nn(Cc3cc(C)no3)c(=O)c3cc(SCc4ccccc4)ccc23)c1
InChIInChI=1S/C28H25N3O3S/c1-19-13-23(34-30-19)17-31-28(32)26-16-24(35-18-20-7-4-3-5-8-20)11-12-25(26)27(29-31)15-21-9-6-10-22(14-21)33-2/h3-14,16H,15,17-18H2,1-2H3
InChIKeyFOLDFARSFIAELC-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.63
Rot. Bonds8

About 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one

7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one (PubChem CID 121398521) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one
PubChem CID121398521
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one
SMILESCOc1cccc(Cc2nn(Cc3cc(C)no3)c(=O)c3cc(SCc4ccccc4)ccc23)c1
InChIInChI=1S/C28H25N3O3S/c1-19-13-23(34-30-19)17-31-28(32)26-16-24(35-18-20-7-4-3-5-8-20)11-12-25(26)27(29-31)15-21-9-6-10-22(14-21)33-2/h3-14,16H,15,17-18H2,1-2H3
InChIKeyFOLDFARSFIAELC-UHFFFAOYSA-N
XLogP5.63
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one with MolForge

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Related Compounds

1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide
CID 121398619
4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one
CID 121398729
3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31803050
5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride
CID 70512473
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
5-benzylsulfanyl-3-methyl-1,2-oxazole
CID 170949618
6-cyclopropyl-2-[(3-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)pyridazin-3-one
CID 95801309
2-(3-benzylsulfanylphenyl)-4,5-dimethoxypyridazin-3-one
CID 13370272
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[(3-methoxyphenyl)methylsulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 49153538
4-benzyl-2-ethylphthalazin-1-one
CID 18336950

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one?
The IUPAC name of 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one (CID 121398521) is 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one?
The canonical SMILES for 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one is COc1cccc(Cc2nn(Cc3cc(C)no3)c(=O)c3cc(SCc4ccccc4)ccc23)c1.
What is the InChIKey of 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one?
The InChIKey is FOLDFARSFIAELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-19-13-23(34-30-19)17-31-28(32)26-16-24(35-18-20-7-4-3-5-8-20)11-12-25(26)27(29-31)15-21-9-6-10-22(14-21)33-2/h3-14,16H,15,17-18H2,1-2H3.
What are the key properties of 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one?
7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one has a molecular weight of 483.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-4-[(3-methoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 121398521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).