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

C15H9ClN4O2S — CID 135572398

IUPAC6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C15H9ClN4O2S/c1-7-10-13(21)17-6-18-15(10)23-11(7)14-19-12(20-22-14)8-2-4-9(16)5-3-8/h2-6H,1H3,(H,17,18,21)
InChIKeyKUGAEPRGGPUNIT-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.66
Rot. Bonds2

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

6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 135572398) has the molecular formula C15H9ClN4O2S and a molecular weight of 344.78 g/mol. Its IUPAC name is 6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID135572398
Molecular FormulaC15H9ClN4O2S
Molecular Weight344.78 g/mol
Exact Mass344.01
IUPAC Name6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C15H9ClN4O2S/c1-7-10-13(21)17-6-18-15(10)23-11(7)14-19-12(20-22-14)8-2-4-9(16)5-3-8/h2-6H,1H3,(H,17,18,21)
InChIKeyKUGAEPRGGPUNIT-UHFFFAOYSA-N
XLogP3.66
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 135572398) is 6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2nc[nH]c(=O)c12.
What is the InChIKey of 6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KUGAEPRGGPUNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O2S/c1-7-10-13(21)17-6-18-15(10)23-11(7)14-19-12(20-22-14)8-2-4-9(16)5-3-8/h2-6H,1H3,(H,17,18,21).
What are the key properties of 6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 344.78 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135572398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).