3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione

C25H22N4O5S — CID 53131171

IUPAC3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4cccc(OCC)c4)no3)c2=O)cc1
InChIInChI=1S/C25H22N4O5S/c1-3-32-18-10-8-17(9-11-18)29-24(30)22-20(12-13-35-22)28(25(29)31)15-21-26-23(27-34-21)16-6-5-7-19(14-16)33-4-2/h5-14H,3-4,15H2,1-2H3
InChIKeyTVLFRVHHVPDAIM-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.11
Rot. Bonds8

About 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione

3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53131171) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53131171
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4cccc(OCC)c4)no3)c2=O)cc1
InChIInChI=1S/C25H22N4O5S/c1-3-32-18-10-8-17(9-11-18)29-24(30)22-20(12-13-35-22)28(25(29)31)15-21-26-23(27-34-21)16-6-5-7-19(14-16)33-4-2/h5-14H,3-4,15H2,1-2H3
InChIKeyTVLFRVHHVPDAIM-UHFFFAOYSA-N
XLogP4.11
TPSA101.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131132
3-(4-chlorophenyl)-1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131141
3-(4-ethylphenyl)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53100937
1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 22427957
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131135
5-chloro-3-(3-ethoxyphenyl)-1,2,4-oxadiazole
CID 60984808
3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131210
3-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373210
benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate
CID 22427960
2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076258
3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53043413
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53011891

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 53131171) is 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is CCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4cccc(OCC)c4)no3)c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is TVLFRVHHVPDAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-3-32-18-10-8-17(9-11-18)29-24(30)22-20(12-13-35-22)28(25(29)31)15-21-26-23(27-34-21)16-6-5-7-19(14-16)33-4-2/h5-14H,3-4,15H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 490.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53131171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).