5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C21H16N4O2S3 — CID 2231259

IUPAC5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H16N4O2S3/c1-12-13(2)30-19-17(12)20(26)25(14-7-4-3-5-8-14)21(23-19)29-11-16-22-18(24-27-16)15-9-6-10-28-15/h3-10H,11H2,1-2H3
InChIKeyGAXSIFUVFBJBBK-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.47
Rot. Bonds5

About 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 2231259) has the molecular formula C21H16N4O2S3 and a molecular weight of 452.59 g/mol. Its IUPAC name is 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID2231259
Molecular FormulaC21H16N4O2S3
Molecular Weight452.59 g/mol
Exact Mass452.04
IUPAC Name5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H16N4O2S3/c1-12-13(2)30-19-17(12)20(26)25(14-7-4-3-5-8-14)21(23-19)29-11-16-22-18(24-27-16)15-9-6-10-28-15/h3-10H,11H2,1-2H3
InChIKeyGAXSIFUVFBJBBK-UHFFFAOYSA-N
XLogP5.47
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 2231259) is 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GAXSIFUVFBJBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S3/c1-12-13(2)30-19-17(12)20(26)25(14-7-4-3-5-8-14)21(23-19)29-11-16-22-18(24-27-16)15-9-6-10-28-15/h3-10H,11H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 452.59 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2231259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).