2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one

C23H16N4O2S2 — CID 21495888

IUPAC2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one
SMILESCc1cc(Sn2ncc3ccccc3c2=O)ccc1Sn1ncc2ccccc2c1=O
InChIInChI=1S/C23H16N4O2S2/c1-15-12-18(30-26-22(28)19-8-4-2-6-16(19)13-24-26)10-11-21(15)31-27-23(29)20-9-5-3-7-17(20)14-25-27/h2-14H,1H3
InChIKeyHBIMSKOZYLBFJF-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.53
Rot. Bonds4

About 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one

2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one (PubChem CID 21495888) has the molecular formula C23H16N4O2S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one.

Molecular Properties

Compound Name2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one
PubChem CID21495888
Molecular FormulaC23H16N4O2S2
Molecular Weight444.54 g/mol
Exact Mass444.07
IUPAC Name2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one
SMILESCc1cc(Sn2ncc3ccccc3c2=O)ccc1Sn1ncc2ccccc2c1=O
InChIInChI=1S/C23H16N4O2S2/c1-15-12-18(30-26-22(28)19-8-4-2-6-16(19)13-24-26)10-11-21(15)31-27-23(29)20-9-5-3-7-17(20)14-25-27/h2-14H,1H3
InChIKeyHBIMSKOZYLBFJF-UHFFFAOYSA-N
XLogP4.53
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one?
The IUPAC name of 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one (CID 21495888) is 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one.
What is the SMILES notation for 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one?
The canonical SMILES for 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one is Cc1cc(Sn2ncc3ccccc3c2=O)ccc1Sn1ncc2ccccc2c1=O.
What is the InChIKey of 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one?
The InChIKey is HBIMSKOZYLBFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S2/c1-15-12-18(30-26-22(28)19-8-4-2-6-16(19)13-24-26)10-11-21(15)31-27-23(29)20-9-5-3-7-17(20)14-25-27/h2-14H,1H3.
What are the key properties of 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one?
2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one has a molecular weight of 444.54 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(1-oxophthalazin-2-yl)sulfanylphenyl]sulfanylphthalazin-1-one is sourced from PubChem (CID 21495888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).