1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

C23H19FN4O4S — CID 75271443

IUPAC1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCCOc1ccccc1-c1noc(CN2C(=O)N(c3ccc(F)cc3)C(=O)C3SC=CC32)n1
InChIInChI=1S/C23H19FN4O4S/c1-2-31-18-6-4-3-5-16(18)21-25-19(32-26-21)13-27-17-11-12-33-20(17)22(29)28(23(27)30)15-9-7-14(24)8-10-15/h3-12,17,20H,2,13H2,1H3
InChIKeyCHXHRQGUBOTYAP-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.24
Rot. Bonds6

About 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 75271443) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
PubChem CID75271443
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCCOc1ccccc1-c1noc(CN2C(=O)N(c3ccc(F)cc3)C(=O)C3SC=CC32)n1
InChIInChI=1S/C23H19FN4O4S/c1-2-31-18-6-4-3-5-16(18)21-25-19(32-26-21)13-27-17-11-12-33-20(17)22(29)28(23(27)30)15-9-7-14(24)8-10-15/h3-12,17,20H,2,13H2,1H3
InChIKeyCHXHRQGUBOTYAP-UHFFFAOYSA-N
XLogP4.24
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271545
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271475
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 18136323
3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75118448
(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 95082064
1-cyclohexyl-3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 34609674
3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione
CID 75271422
3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53100980
5-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 24592755
1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione
CID 30850052
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 43038665
3-(2-ethoxyphenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 75539076

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (CID 75271443) is 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is CCOc1ccccc1-c1noc(CN2C(=O)N(c3ccc(F)cc3)C(=O)C3SC=CC32)n1.
What is the InChIKey of 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is CHXHRQGUBOTYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c1-2-31-18-6-4-3-5-16(18)21-25-19(32-26-21)13-27-17-11-12-33-20(17)22(29)28(23(27)30)15-9-7-14(24)8-10-15/h3-12,17,20H,2,13H2,1H3.
What are the key properties of 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 466.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 75271443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).