3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one

C23H17ClN4O2S — CID 53331942

IUPAC3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-c2noc(-c3sc4ncn(Cc5cccc(Cl)c5)c(=O)c4c3C)n2)c1
InChIInChI=1S/C23H17ClN4O2S/c1-13-5-3-7-16(9-13)20-26-21(30-27-20)19-14(2)18-22(31-19)25-12-28(23(18)29)11-15-6-4-8-17(24)10-15/h3-10,12H,11H2,1-2H3
InChIKeyMVENCDCONUDGSE-UHFFFAOYSA-N
MW448.94 g/mol
LogP5.49
Rot. Bonds4

About 3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one

3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 53331942) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
PubChem CID53331942
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC Name3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-c2noc(-c3sc4ncn(Cc5cccc(Cl)c5)c(=O)c4c3C)n2)c1
InChIInChI=1S/C23H17ClN4O2S/c1-13-5-3-7-16(9-13)20-26-21(30-27-20)19-14(2)18-22(31-19)25-12-28(23(18)29)11-15-6-4-8-17(24)10-15/h3-10,12H,11H2,1-2H3
InChIKeyMVENCDCONUDGSE-UHFFFAOYSA-N
XLogP5.49
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331955
N-(2-chlorophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786540
N-(2,6-dimethylphenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786723
3-[(2-chlorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331971
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
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-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786698
2-[6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 97046496
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
N-(3-chlorophenyl)-2-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786750
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one is Cc1cccc(-c2noc(-c3sc4ncn(Cc5cccc(Cl)c5)c(=O)c4c3C)n2)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MVENCDCONUDGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c1-13-5-3-7-16(9-13)20-26-21(30-27-20)19-14(2)18-22(31-19)25-12-28(23(18)29)11-15-6-4-8-17(24)10-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one?
3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 448.94 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53331942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).