2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C25H20N3O2S+ — CID 173381262

IUPAC2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccccc2)Nc2c(Sc3ccccc3)nc(-c3ccc(O)cc3)c[n+]21
InChIInChI=1S/C25H19N3O2S/c29-19-13-11-18(12-14-19)22-16-28-23(24(27-22)31-20-9-5-2-6-10-20)26-21(25(28)30)15-17-7-3-1-4-8-17/h1-14,16,21,29H,15H2/p+1
InChIKeyCIIUKSGXKZAOGM-UHFFFAOYSA-O
MW426.52 g/mol
LogP4.57
Rot. Bonds5

About 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 173381262) has the molecular formula C25H20N3O2S+ and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID173381262
Molecular FormulaC25H20N3O2S+
Molecular Weight426.52 g/mol
Exact Mass426.13
IUPAC Name2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccccc2)Nc2c(Sc3ccccc3)nc(-c3ccc(O)cc3)c[n+]21
InChIInChI=1S/C25H19N3O2S/c29-19-13-11-18(12-14-19)22-16-28-23(24(27-22)31-20-9-5-2-6-10-20)26-21(25(28)30)15-17-7-3-1-4-8-17/h1-14,16,21,29H,15H2/p+1
InChIKeyCIIUKSGXKZAOGM-UHFFFAOYSA-O
XLogP4.57
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 173381262) is 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is O=C1C(Cc2ccccc2)Nc2c(Sc3ccccc3)nc(-c3ccc(O)cc3)c[n+]21.
What is the InChIKey of 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is CIIUKSGXKZAOGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19N3O2S/c29-19-13-11-18(12-14-19)22-16-28-23(24(27-22)31-20-9-5-2-6-10-20)26-21(25(28)30)15-17-7-3-1-4-8-17/h1-14,16,21,29H,15H2/p+1.
What are the key properties of 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 426.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 173381262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).