3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C15H12N4O2S2 — CID 138042506

IUPAC3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1noc(Cn2cnc3scc(-c4cccs4)c3c2=O)n1
InChIInChI=1S/C15H12N4O2S2/c1-2-11-17-12(21-18-11)6-19-8-16-14-13(15(19)20)9(7-23-14)10-4-3-5-22-10/h3-5,7-8H,2,6H2,1H3
InChIKeyIFIUGHBINSMGRJ-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.18
Rot. Bonds4

About 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 138042506) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID138042506
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1noc(Cn2cnc3scc(-c4cccs4)c3c2=O)n1
InChIInChI=1S/C15H12N4O2S2/c1-2-11-17-12(21-18-11)6-19-8-16-14-13(15(19)20)9(7-23-14)10-4-3-5-22-10/h3-5,7-8H,2,6H2,1H3
InChIKeyIFIUGHBINSMGRJ-UHFFFAOYSA-N
XLogP3.18
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 120854859
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 38865781
5-(4-chlorophenyl)-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 38847606
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55450178
2-ethyl-5-thiophen-2-ylthieno[2,3-d][1,3]oxazin-4-one
CID 744713
3-ethyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 24631203
3-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39776036
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 17497145
N-(3-ethylpent-1-yn-3-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18165924
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-propylacetamide
CID 18162794

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 138042506) is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is CCc1noc(Cn2cnc3scc(-c4cccs4)c3c2=O)n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IFIUGHBINSMGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-2-11-17-12(21-18-11)6-19-8-16-14-13(15(19)20)9(7-23-14)10-4-3-5-22-10/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 344.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138042506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).