2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

C13H14N4O2S2 — CID 33350660

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc(CSc2nc3sccc3c(=O)[nH]2)no1
InChIInChI=1S/C13H14N4O2S2/c1-13(2,3)11-14-8(17-19-11)6-21-12-15-9(18)7-4-5-20-10(7)16-12/h4-5H,6H2,1-3H3,(H,15,16,18)
InChIKeyGNBBBIMTGCUNBC-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.96
Rot. Bonds3

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 33350660) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID33350660
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc(CSc2nc3sccc3c(=O)[nH]2)no1
InChIInChI=1S/C13H14N4O2S2/c1-13(2,3)11-14-8(17-19-11)6-21-12-15-9(18)7-4-5-20-10(7)16-12/h4-5H,6H2,1-3H3,(H,15,16,18)
InChIKeyGNBBBIMTGCUNBC-UHFFFAOYSA-N
XLogP2.96
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 33350660) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)(C)c1nc(CSc2nc3sccc3c(=O)[nH]2)no1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GNBBBIMTGCUNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-13(2,3)11-14-8(17-19-11)6-21-12-15-9(18)7-4-5-20-10(7)16-12/h4-5H,6H2,1-3H3,(H,15,16,18).
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 322.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 33350660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).