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

C22H20N4O2S2 — CID 21495881

IUPAC2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one
SMILESO=c1c2ccccc2cnn1SC1CCCCC1Sn1ncc2ccccc2c1=O
InChIInChI=1S/C22H20N4O2S2/c27-21-17-9-3-1-7-15(17)13-23-25(21)29-19-11-5-6-12-20(19)30-26-22(28)18-10-4-2-8-16(18)14-24-26/h1-4,7-10,13-14,19-20H,5-6,11-12H2
InChIKeyWGPWOVUIFGOTMU-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.11
Rot. Bonds4

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

2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one (PubChem CID 21495881) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one
PubChem CID21495881
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one
SMILESO=c1c2ccccc2cnn1SC1CCCCC1Sn1ncc2ccccc2c1=O
InChIInChI=1S/C22H20N4O2S2/c27-21-17-9-3-1-7-15(17)13-23-25(21)29-19-11-5-6-12-20(19)30-26-22(28)18-10-4-2-8-16(18)14-24-26/h1-4,7-10,13-14,19-20H,5-6,11-12H2
InChIKeyWGPWOVUIFGOTMU-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one?
The IUPAC name of 2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one (CID 21495881) is 2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one.
What is the SMILES notation for 2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one?
The canonical SMILES for 2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one is O=c1c2ccccc2cnn1SC1CCCCC1Sn1ncc2ccccc2c1=O.
What is the InChIKey of 2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one?
The InChIKey is WGPWOVUIFGOTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-21-17-9-3-1-7-15(17)13-23-25(21)29-19-11-5-6-12-20(19)30-26-22(28)18-10-4-2-8-16(18)14-24-26/h1-4,7-10,13-14,19-20H,5-6,11-12H2.
What are the key properties of 2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one?
2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one has a molecular weight of 436.56 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one is sourced from PubChem (CID 21495881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).