2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

C26H21N5O2S — CID 174324101

IUPAC2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCCc1n[nH]c(=O)c2c([C@H]3CCO3)cc(-c3cnn(C)c3-c3sc4ccccc4c3C#N)cc12
InChIInChI=1S/C26H21N5O2S/c1-3-20-16-10-14(11-17(21-8-9-33-21)23(16)26(32)30-29-20)19-13-28-31(2)24(19)25-18(12-27)15-6-4-5-7-22(15)34-25/h4-7,10-11,13,21H,3,8-9H2,1-2H3,(H,30,32)/t21-/m1/s1
InChIKeyHGWMPFDIWXBEHT-OAQYLSRUSA-N
MW467.55 g/mol
LogP5.10
Rot. Bonds4

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

2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 174324101) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
PubChem CID174324101
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC Name2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCCc1n[nH]c(=O)c2c([C@H]3CCO3)cc(-c3cnn(C)c3-c3sc4ccccc4c3C#N)cc12
InChIInChI=1S/C26H21N5O2S/c1-3-20-16-10-14(11-17(21-8-9-33-21)23(16)26(32)30-29-20)19-13-28-31(2)24(19)25-18(12-27)15-6-4-5-7-22(15)34-25/h4-7,10-11,13,21H,3,8-9H2,1-2H3,(H,30,32)/t21-/m1/s1
InChIKeyHGWMPFDIWXBEHT-OAQYLSRUSA-N
XLogP5.10
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (CID 174324101) is 2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is CCc1n[nH]c(=O)c2c([C@H]3CCO3)cc(-c3cnn(C)c3-c3sc4ccccc4c3C#N)cc12.
What is the InChIKey of 2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is HGWMPFDIWXBEHT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-3-20-16-10-14(11-17(21-8-9-33-21)23(16)26(32)30-29-20)19-13-28-31(2)24(19)25-18(12-27)15-6-4-5-7-22(15)34-25/h4-7,10-11,13,21H,3,8-9H2,1-2H3,(H,30,32)/t21-/m1/s1.
What are the key properties of 2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 467.55 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 174324101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).