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

C22H14ClFN4O3S — CID 53131178

IUPAC3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2nc(-c3ccc(F)c(Cl)c3)no2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H14ClFN4O3S/c23-15-10-14(6-7-16(15)24)20-25-18(31-26-20)12-27-17-8-9-32-19(17)21(29)28(22(27)30)11-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyMUALLJVBGKZFAC-UHFFFAOYSA-N
MW468.90 g/mol
LogP4.16
Rot. Bonds5

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

3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53131178) has the molecular formula C22H14ClFN4O3S and a molecular weight of 468.90 g/mol. Its IUPAC name is 3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53131178
Molecular FormulaC22H14ClFN4O3S
Molecular Weight468.90 g/mol
Exact Mass468.05
IUPAC Name3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2nc(-c3ccc(F)c(Cl)c3)no2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H14ClFN4O3S/c23-15-10-14(6-7-16(15)24)20-25-18(31-26-20)12-27-17-8-9-32-19(17)21(29)28(22(27)30)11-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyMUALLJVBGKZFAC-UHFFFAOYSA-N
XLogP4.16
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53011891
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-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131210
1-benzyl-3-(4-chlorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331622
3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131171
3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373417
1-[(3-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486152
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)quinazoline-2,4-dione
CID 53043384
3-(3-chloro-4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092587
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
CID 53100968

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is O=c1c2sccc2n(Cc2nc(-c3ccc(F)c(Cl)c3)no2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MUALLJVBGKZFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O3S/c23-15-10-14(6-7-16(15)24)20-25-18(31-26-20)12-27-17-8-9-32-19(17)21(29)28(22(27)30)11-13-4-2-1-3-5-13/h1-10H,11-12H2.
What are the key properties of 3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 468.90 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53131178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).