2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione

C23H17N3O4S — CID 32529495

IUPAC2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](O)Cn1nc(-c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C23H17N3O4S/c27-14(12-25-21(28)17-8-3-4-9-18(17)22(25)29)13-26-23(30)16-7-2-1-6-15(16)20(24-26)19-10-5-11-31-19/h1-11,14,27H,12-13H2/t14-/m0/s1
InChIKeyZGZYVGBFWANMBW-AWEZNQCLSA-N
MW431.47 g/mol
LogP2.78
Rot. Bonds5

About 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione

2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione (PubChem CID 32529495) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione
PubChem CID32529495
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC Name2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](O)Cn1nc(-c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C23H17N3O4S/c27-14(12-25-21(28)17-8-3-4-9-18(17)22(25)29)13-26-23(30)16-7-2-1-6-15(16)20(24-26)19-10-5-11-31-19/h1-11,14,27H,12-13H2/t14-/m0/s1
InChIKeyZGZYVGBFWANMBW-AWEZNQCLSA-N
XLogP2.78
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione (CID 32529495) is 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H](O)Cn1nc(-c2cccs2)c2ccccc2c1=O.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione?
The InChIKey is ZGZYVGBFWANMBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17N3O4S/c27-14(12-25-21(28)17-8-3-4-9-18(17)22(25)29)13-26-23(30)16-7-2-1-6-15(16)20(24-26)19-10-5-11-31-19/h1-11,14,27H,12-13H2/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione?
2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione has a molecular weight of 431.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 32529495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).