2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one

C23H22N2O3S — CID 46536203

IUPAC2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
SMILESCc1ccc(C)c(OCC(O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c1
InChIInChI=1S/C23H22N2O3S/c1-15-9-10-16(2)20(12-15)28-14-17(26)13-25-23(27)19-7-4-3-6-18(19)22(24-25)21-8-5-11-29-21/h3-12,17,26H,13-14H2,1-2H3
InChIKeyPMHOTELACOBGGD-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.18
Rot. Bonds6

About 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one

2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one (PubChem CID 46536203) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
PubChem CID46536203
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
SMILESCc1ccc(C)c(OCC(O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c1
InChIInChI=1S/C23H22N2O3S/c1-15-9-10-16(2)20(12-15)28-14-17(26)13-25-23(27)19-7-4-3-6-18(19)22(24-25)21-8-5-11-29-21/h3-12,17,26H,13-14H2,1-2H3
InChIKeyPMHOTELACOBGGD-UHFFFAOYSA-N
XLogP4.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 42942520
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-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one
CID 25493199
2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione
CID 32529495
2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 46529535
4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
CID 42942508
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one
CID 110885773
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one
CID 71897733
2-(2-hydroxy-3-phenoxypropyl)-4-phenylphthalazin-1-one
CID 24651197
2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
CID 26011478

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one?
The IUPAC name of 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one (CID 46536203) is 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one.
What is the SMILES notation for 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one?
The canonical SMILES for 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one is Cc1ccc(C)c(OCC(O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one?
The InChIKey is PMHOTELACOBGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-15-9-10-16(2)20(12-15)28-14-17(26)13-25-23(27)19-7-4-3-6-18(19)22(24-25)21-8-5-11-29-21/h3-12,17,26H,13-14H2,1-2H3.
What are the key properties of 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one?
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one has a molecular weight of 406.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one is sourced from PubChem (CID 46536203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).