2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

C24H20N6O2S — CID 165123276

IUPAC2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCOCc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIInChI=1S/C24H20N6O2S/c1-30-22(23-17(9-25)15-5-3-4-6-20(15)33-23)18(11-27-30)13-7-14(12-32-2)21-16(8-13)19(10-26)28-29-24(21)31/h3-8,11H,10,12,26H2,1-2H3,(H,29,31)
InChIKeyIQALKKMHCBOQHR-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.68
Rot. Bonds5

About 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 165123276) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
PubChem CID165123276
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCOCc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIInChI=1S/C24H20N6O2S/c1-30-22(23-17(9-25)15-5-3-4-6-20(15)33-23)18(11-27-30)13-7-14(12-32-2)21-16(8-13)19(10-26)28-29-24(21)31/h3-8,11H,10,12,26H2,1-2H3,(H,29,31)
InChIKeyIQALKKMHCBOQHR-UHFFFAOYSA-N
XLogP3.68
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (CID 165123276) is 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is COCc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12.
What is the InChIKey of 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is IQALKKMHCBOQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-30-22(23-17(9-25)15-5-3-4-6-20(15)33-23)18(11-27-30)13-7-14(12-32-2)21-16(8-13)19(10-26)28-29-24(21)31/h3-8,11H,10,12,26H2,1-2H3,(H,29,31).
What are the key properties of 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 456.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 165123276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).