3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C21H16Cl2N2O3S — CID 46664575

IUPAC3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2ncn1CC(O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H16Cl2N2O3S/c22-14-6-7-17(23)18(8-14)28-11-15(26)10-25-12-24-20-16(21(25)27)9-19(29-20)13-4-2-1-3-5-13/h1-9,12,15,26H,10-11H2
InChIKeyZJKARONGXDTWJG-UHFFFAOYSA-N
MW447.34 g/mol
LogP4.87
Rot. Bonds6

About 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46664575) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID46664575
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC Name3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2ncn1CC(O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H16Cl2N2O3S/c22-14-6-7-17(23)18(8-14)28-11-15(26)10-25-12-24-20-16(21(25)27)9-19(29-20)13-4-2-1-3-5-13/h1-9,12,15,26H,10-11H2
InChIKeyZJKARONGXDTWJG-UHFFFAOYSA-N
XLogP4.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 24562552
2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
CID 26011478
7-chloro-3-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]quinazolin-4-one
CID 40895606
3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 26009764
3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25485527
3-[(4-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 16577259
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864192
6-phenyl-3-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 725323
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193249
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
3-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25444084
butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7671833

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 46664575) is 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2cc(-c3ccccc3)sc2ncn1CC(O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZJKARONGXDTWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c22-14-6-7-17(23)18(8-14)28-11-15(26)10-25-12-24-20-16(21(25)27)9-19(29-20)13-4-2-1-3-5-13/h1-9,12,15,26H,10-11H2.
What are the key properties of 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 447.34 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46664575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).