2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one

C22H20N4O2S2 — CID 21495909

IUPAC2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one
SMILESO=c1c2ccccc2cnn1SC1(Sn2ncc3ccccc3c2=O)CCCCC1
InChIInChI=1S/C22H20N4O2S2/c27-20-18-10-4-2-8-16(18)14-23-25(20)29-22(12-6-1-7-13-22)30-26-21(28)19-11-5-3-9-17(19)15-24-26/h2-5,8-11,14-15H,1,6-7,12-13H2
InChIKeyLHXYYABAPLVKFK-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.46
Rot. Bonds4

About 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one

2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one (PubChem CID 21495909) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one.

Molecular Properties

Compound Name2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one
PubChem CID21495909
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one
SMILESO=c1c2ccccc2cnn1SC1(Sn2ncc3ccccc3c2=O)CCCCC1
InChIInChI=1S/C22H20N4O2S2/c27-20-18-10-4-2-8-16(18)14-23-25(20)29-22(12-6-1-7-13-22)30-26-21(28)19-11-5-3-9-17(19)15-24-26/h2-5,8-11,14-15H,1,6-7,12-13H2
InChIKeyLHXYYABAPLVKFK-UHFFFAOYSA-N
XLogP4.46
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one?
The IUPAC name of 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one (CID 21495909) is 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one.
What is the SMILES notation for 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one?
The canonical SMILES for 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one is O=c1c2ccccc2cnn1SC1(Sn2ncc3ccccc3c2=O)CCCCC1.
What is the InChIKey of 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one?
The InChIKey is LHXYYABAPLVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-20-18-10-4-2-8-16(18)14-23-25(20)29-22(12-6-1-7-13-22)30-26-21(28)19-11-5-3-9-17(19)15-24-26/h2-5,8-11,14-15H,1,6-7,12-13H2.
What are the key properties of 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one?
2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one has a molecular weight of 436.56 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one is sourced from PubChem (CID 21495909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).