3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

C22H19FN2O4S — CID 42933957

IUPAC3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(CC(O)COc4ccc(F)cc4)c(=O)c23)cc1
InChIInChI=1S/C22H19FN2O4S/c1-28-17-6-2-14(3-7-17)19-12-30-21-20(19)22(27)25(13-24-21)10-16(26)11-29-18-8-4-15(23)5-9-18/h2-9,12-13,16,26H,10-11H2,1H3
InChIKeyJUIHGOMJWAEVBI-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.71
Rot. Bonds7

About 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 42933957) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID42933957
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(CC(O)COc4ccc(F)cc4)c(=O)c23)cc1
InChIInChI=1S/C22H19FN2O4S/c1-28-17-6-2-14(3-7-17)19-12-30-21-20(19)22(27)25(13-24-21)10-16(26)11-29-18-8-4-15(23)5-9-18/h2-9,12-13,16,26H,10-11H2,1H3
InChIKeyJUIHGOMJWAEVBI-UHFFFAOYSA-N
XLogP3.71
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933955
5-(4-fluorophenyl)-3-(2-hydroxy-3-naphthalen-1-yloxypropyl)thieno[2,3-d]pyrimidin-4-one
CID 24562517
5-(4-fluorophenyl)-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629324
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933956
3-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25444084
5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
CID 24562605
3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25485527
3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 24562509
5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 24562552
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7732058
N-[1-(4-fluorophenyl)ethyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 24565020

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (CID 42933957) is 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3ncn(CC(O)COc4ccc(F)cc4)c(=O)c23)cc1.
What is the InChIKey of 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JUIHGOMJWAEVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-28-17-6-2-14(3-7-17)19-12-30-21-20(19)22(27)25(13-24-21)10-16(26)11-29-18-8-4-15(23)5-9-18/h2-9,12-13,16,26H,10-11H2,1H3.
What are the key properties of 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 426.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42933957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).