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

C22H15ClN6OS — CID 165403844

IUPAC2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCn1ncc(-c2cc(Cl)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIInChI=1S/C22H15ClN6OS/c1-29-20(21-14(8-24)12-4-2-3-5-18(12)31-21)15(10-26-29)11-6-13-17(9-25)27-28-22(30)19(13)16(23)7-11/h2-7,10H,9,25H2,1H3,(H,28,30)
InChIKeyQRSLYNZZAYJMFT-UHFFFAOYSA-N
MW446.92 g/mol
LogP4.19
Rot. Bonds3

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

2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 165403844) has the molecular formula C22H15ClN6OS and a molecular weight of 446.92 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
PubChem CID165403844
Molecular FormulaC22H15ClN6OS
Molecular Weight446.92 g/mol
Exact Mass446.07
IUPAC Name2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCn1ncc(-c2cc(Cl)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIInChI=1S/C22H15ClN6OS/c1-29-20(21-14(8-24)12-4-2-3-5-18(12)31-21)15(10-26-29)11-6-13-17(9-25)27-28-22(30)19(13)16(23)7-11/h2-7,10H,9,25H2,1H3,(H,28,30)
InChIKeyQRSLYNZZAYJMFT-UHFFFAOYSA-N
XLogP4.19
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (CID 165403844) is 2-[4-[4-(aminomethyl)-8-chloro-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-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is Cn1ncc(-c2cc(Cl)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is QRSLYNZZAYJMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6OS/c1-29-20(21-14(8-24)12-4-2-3-5-18(12)31-21)15(10-26-29)11-6-13-17(9-25)27-28-22(30)19(13)16(23)7-11/h2-7,10H,9,25H2,1H3,(H,28,30).
What are the key properties of 2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 446.92 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 165403844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).