3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C23H18N4O2S — CID 38865781

IUPAC3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4nc(Cc5ccccc5)no4)c(=O)c23)cc1
InChIInChI=1S/C23H18N4O2S/c1-15-7-9-17(10-8-15)18-13-30-22-21(18)23(28)27(14-24-22)12-20-25-19(26-29-20)11-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3
InChIKeyODGNIBCKZFRNMD-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.46
Rot. Bonds5

About 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 38865781) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID38865781
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4nc(Cc5ccccc5)no4)c(=O)c23)cc1
InChIInChI=1S/C23H18N4O2S/c1-15-7-9-17(10-8-15)18-13-30-22-21(18)23(28)27(14-24-22)12-20-25-19(26-29-20)11-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3
InChIKeyODGNIBCKZFRNMD-UHFFFAOYSA-N
XLogP4.46
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 138042506
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
N-benzyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7672416
5-(4-benzylphenyl)-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-d]pyrimidin-4-one
CID 1045443
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
5-(3,4-dimethylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 17494379
5-(3,4-dimethylphenyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 24571872
5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-chloroquinazolin-4-one
CID 38873237

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 38865781) is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(Cc4nc(Cc5ccccc5)no4)c(=O)c23)cc1.
What is the InChIKey of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ODGNIBCKZFRNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-15-7-9-17(10-8-15)18-13-30-22-21(18)23(28)27(14-24-22)12-20-25-19(26-29-20)11-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3.
What are the key properties of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 414.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 38865781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).