3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one

C22H15ClN4O2S — CID 53331955

IUPAC3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C22H15ClN4O2S/c1-13-17-21(24-12-27(22(17)28)11-14-5-3-2-4-6-14)30-18(13)20-25-19(26-29-20)15-7-9-16(23)10-8-15/h2-10,12H,11H2,1H3
InChIKeyHEHRMLHKYCUZST-UHFFFAOYSA-N
MW434.91 g/mol
LogP5.19
Rot. Bonds4

About 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one

3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 53331955) has the molecular formula C22H15ClN4O2S and a molecular weight of 434.91 g/mol. Its IUPAC name is 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID53331955
Molecular FormulaC22H15ClN4O2S
Molecular Weight434.91 g/mol
Exact Mass434.06
IUPAC Name3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C22H15ClN4O2S/c1-13-17-21(24-12-27(22(17)28)11-14-5-3-2-4-6-14)30-18(13)20-25-19(26-29-20)15-7-9-16(23)10-8-15/h2-10,12H,11H2,1H3
InChIKeyHEHRMLHKYCUZST-UHFFFAOYSA-N
XLogP5.19
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-chlorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331971
3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
CID 53331942
3-[(2-chloro-4-fluorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331977
6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3,5-difluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53332028
N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 95050213
N-(5-chloro-2-methylphenyl)-2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786475
N-(3-chlorophenyl)-2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786178
2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 50786497
2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 50786153
6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135572398
2-[5-methyl-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 50786860
2-[5-methyl-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 50786744

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one (CID 53331955) is 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HEHRMLHKYCUZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2S/c1-13-17-21(24-12-27(22(17)28)11-14-5-3-2-4-6-14)30-18(13)20-25-19(26-29-20)15-7-9-16(23)10-8-15/h2-10,12H,11H2,1H3.
What are the key properties of 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one?
3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 434.91 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53331955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).