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

C23H17FN4O4S — CID 53131135

IUPAC1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4ccc(F)cc4)no3)c2=O)c1
InChIInChI=1S/C23H17FN4O4S/c1-31-17-4-2-3-14(11-17)12-28-22(29)20-18(9-10-33-20)27(23(28)30)13-19-25-21(26-32-19)15-5-7-16(24)8-6-15/h2-11H,12-13H2,1H3
InChIKeyLRMJNQQKQKHYGW-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.52
Rot. Bonds6

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

1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53131135) has the molecular formula C23H17FN4O4S and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53131135
Molecular FormulaC23H17FN4O4S
Molecular Weight464.48 g/mol
Exact Mass464.10
IUPAC Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4ccc(F)cc4)no3)c2=O)c1
InChIInChI=1S/C23H17FN4O4S/c1-31-17-4-2-3-14(11-17)12-28-22(29)20-18(9-10-33-20)27(23(28)30)13-19-25-21(26-32-19)15-5-7-16(24)8-6-15/h2-11H,12-13H2,1H3
InChIKeyLRMJNQQKQKHYGW-UHFFFAOYSA-N
XLogP3.52
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-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
3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131171
N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923035
3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 50772033
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione
CID 53100966
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46922960
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
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 46923002
ethyl 4-[[2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922954
N-(3,5-dimethoxyphenyl)-2-[3-[(3-ethoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923552

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is COc1cccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4ccc(F)cc4)no3)c2=O)c1.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is LRMJNQQKQKHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4S/c1-31-17-4-2-3-14(11-17)12-28-22(29)20-18(9-10-33-20)27(23(28)30)13-19-25-21(26-32-19)15-5-7-16(24)8-6-15/h2-11H,12-13H2,1H3.
What are the key properties of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 464.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53131135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).