5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

C21H23FN2O3S2 — CID 42979253

IUPAC5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SCC2CCCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C21H23FN2O3S2/c1-26-11-9-24-20(25)18-17(14-5-7-15(22)8-6-14)13-28-19(18)23-21(24)29-12-16-4-2-3-10-27-16/h5-8,13,16H,2-4,9-12H2,1H3
InChIKeyDIQATOWUVAYPOB-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.57
Rot. Bonds7

About 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 42979253) has the molecular formula C21H23FN2O3S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID42979253
Molecular FormulaC21H23FN2O3S2
Molecular Weight434.56 g/mol
Exact Mass434.11
IUPAC Name5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SCC2CCCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C21H23FN2O3S2/c1-26-11-9-24-20(25)18-17(14-5-7-15(22)8-6-14)13-28-19(18)23-21(24)29-12-16-4-2-3-10-27-16/h5-8,13,16H,2-4,9-12H2,1H3
InChIKeyDIQATOWUVAYPOB-UHFFFAOYSA-N
XLogP4.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 8601227
5-(furan-2-yl)-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42966759
2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile
CID 8634296
6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 98417376
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2098202
5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1139851
5,6-dimethyl-3-(2-methylpropyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2659775
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3597572
2-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2499603
2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3565261
3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2529889
2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3732788

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (CID 42979253) is 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is COCCn1c(SCC2CCCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DIQATOWUVAYPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S2/c1-26-11-9-24-20(25)18-17(14-5-7-15(22)8-6-14)13-28-19(18)23-21(24)29-12-16-4-2-3-10-27-16/h5-8,13,16H,2-4,9-12H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 434.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42979253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).