2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one

C23H22N2O4S — CID 25493199

IUPAC2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one
SMILESCOc1ccccc1COC[C@H](O)Cn1nc(-c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C23H22N2O4S/c1-28-20-10-5-2-7-16(20)14-29-15-17(26)13-25-23(27)19-9-4-3-8-18(19)22(24-25)21-11-6-12-30-21/h2-12,17,26H,13-15H2,1H3/t17-/m1/s1
InChIKeyIMPKKEVAUWPMJA-QGZVFWFLSA-N
MW422.51 g/mol
LogP3.71
Rot. Bonds8

About 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one

2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one (PubChem CID 25493199) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one
PubChem CID25493199
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one
SMILESCOc1ccccc1COC[C@H](O)Cn1nc(-c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C23H22N2O4S/c1-28-20-10-5-2-7-16(20)14-29-15-17(26)13-25-23(27)19-9-4-3-8-18(19)22(24-25)21-11-6-12-30-21/h2-12,17,26H,13-15H2,1H3/t17-/m1/s1
InChIKeyIMPKKEVAUWPMJA-QGZVFWFLSA-N
XLogP3.71
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 42942520
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 46536203
2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one
CID 30686543
methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate
CID 46632806
2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione
CID 32529495
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one
CID 71897733
2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36658790
4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
CID 42942508
(2S)-1-[(2-methoxyphenyl)methoxy]-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 25490234
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
CID 78881021
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 46529535

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one?
The IUPAC name of 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one (CID 25493199) is 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one.
What is the SMILES notation for 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one?
The canonical SMILES for 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one is COc1ccccc1COC[C@H](O)Cn1nc(-c2cccs2)c2ccccc2c1=O.
What is the InChIKey of 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one?
The InChIKey is IMPKKEVAUWPMJA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-28-20-10-5-2-7-16(20)14-29-15-17(26)13-25-23(27)19-9-4-3-8-18(19)22(24-25)21-11-6-12-30-21/h2-12,17,26H,13-15H2,1H3/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one?
2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one has a molecular weight of 422.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one is sourced from PubChem (CID 25493199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).