4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one

C22H18N2OS — CID 121398729

IUPAC4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccccc2)c2ccc(SCc3ccccc3)cc12
InChIInChI=1S/C22H18N2OS/c25-22-20-14-18(26-15-17-9-5-2-6-10-17)11-12-19(20)21(23-24-22)13-16-7-3-1-4-8-16/h1-12,14H,13,15H2,(H,24,25)
InChIKeyISRHYAVVVMOYQX-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.81
Rot. Bonds5

About 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one

4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one (PubChem CID 121398729) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one
PubChem CID121398729
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC Name4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccccc2)c2ccc(SCc3ccccc3)cc12
InChIInChI=1S/C22H18N2OS/c25-22-20-14-18(26-15-17-9-5-2-6-10-17)11-12-19(20)21(23-24-22)13-16-7-3-1-4-8-16/h1-12,14H,13,15H2,(H,24,25)
InChIKeyISRHYAVVVMOYQX-UHFFFAOYSA-N
XLogP4.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one?
The IUPAC name of 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one (CID 121398729) is 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one.
What is the SMILES notation for 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one?
The canonical SMILES for 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccccc2)c2ccc(SCc3ccccc3)cc12.
What is the InChIKey of 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one?
The InChIKey is ISRHYAVVVMOYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c25-22-20-14-18(26-15-17-9-5-2-6-10-17)11-12-19(20)21(23-24-22)13-16-7-3-1-4-8-16/h1-12,14H,13,15H2,(H,24,25).
What are the key properties of 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one?
4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one has a molecular weight of 358.47 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one is sourced from PubChem (CID 121398729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).