5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C20H21FN2O3S2 — CID 8601227

IUPAC5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SC[C@@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C20H21FN2O3S2/c1-25-10-8-23-19(24)17-16(13-4-6-14(21)7-5-13)12-27-18(17)22-20(23)28-11-15-3-2-9-26-15/h4-7,12,15H,2-3,8-11H2,1H3/t15-/m0/s1
InChIKeyGLOAPYCXFQYKKW-HNNXBMFYSA-N
MW420.53 g/mol
LogP4.18
Rot. Bonds7

About 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 8601227) has the molecular formula C20H21FN2O3S2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID8601227
Molecular FormulaC20H21FN2O3S2
Molecular Weight420.53 g/mol
Exact Mass420.10
IUPAC Name5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SC[C@@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C20H21FN2O3S2/c1-25-10-8-23-19(24)17-16(13-4-6-14(21)7-5-13)12-27-18(17)22-20(23)28-11-15-3-2-9-26-15/h4-7,12,15H,2-3,8-11H2,1H3/t15-/m0/s1
InChIKeyGLOAPYCXFQYKKW-HNNXBMFYSA-N
XLogP4.18
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 42979253
2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile
CID 8634296
5-(furan-2-yl)-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42966759
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
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-[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-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3565261
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9115935
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
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-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 8601227) is 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is COCCn1c(SC[C@@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GLOAPYCXFQYKKW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN2O3S2/c1-25-10-8-23-19(24)17-16(13-4-6-14(21)7-5-13)12-27-18(17)22-20(23)28-11-15-3-2-9-26-15/h4-7,12,15H,2-3,8-11H2,1H3/t15-/m0/s1.
What are the key properties of 5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 420.53 g/mol, XLogP of 4.18, 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-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8601227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).