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

C24H19FN4O4S — CID 53131132

IUPAC1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCOc1cccc(-c2noc(Cn3c(=O)n(Cc4ccc(F)cc4)c(=O)c4sccc43)n2)c1
InChIInChI=1S/C24H19FN4O4S/c1-2-32-18-5-3-4-16(12-18)22-26-20(33-27-22)14-28-19-10-11-34-21(19)23(30)29(24(28)31)13-15-6-8-17(25)9-7-15/h3-12H,2,13-14H2,1H3
InChIKeyYXNVUOIYJYTRLV-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.91
Rot. Bonds7

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

1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53131132) has the molecular formula C24H19FN4O4S and a molecular weight of 478.51 g/mol. Its IUPAC name is 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53131132
Molecular FormulaC24H19FN4O4S
Molecular Weight478.51 g/mol
Exact Mass478.11
IUPAC Name1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCOc1cccc(-c2noc(Cn3c(=O)n(Cc4ccc(F)cc4)c(=O)c4sccc43)n2)c1
InChIInChI=1S/C24H19FN4O4S/c1-2-32-18-5-3-4-16(12-18)22-26-20(33-27-22)14-28-19-10-11-34-21(19)23(30)29(24(28)31)13-15-6-8-17(25)9-7-15/h3-12H,2,13-14H2,1H3
InChIKeyYXNVUOIYJYTRLV-UHFFFAOYSA-N
XLogP3.91
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131171
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
3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131178
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53011891
5-chloro-3-(3-ethoxyphenyl)-1,2,4-oxadiazole
CID 60984808
2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 53153654
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
4-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346128
N-butan-2-yl-2-[3-[(3-ethoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923566
N-(3,5-dimethoxyphenyl)-2-[3-[(3-ethoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923552
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide
CID 46922598

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is CCOc1cccc(-c2noc(Cn3c(=O)n(Cc4ccc(F)cc4)c(=O)c4sccc43)n2)c1.
What is the InChIKey of 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YXNVUOIYJYTRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4S/c1-2-32-18-5-3-4-16(12-18)22-26-20(33-27-22)14-28-19-10-11-34-21(19)23(30)29(24(28)31)13-15-6-8-17(25)9-7-15/h3-12H,2,13-14H2,1H3.
What are the key properties of 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 478.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53131132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).