2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C17H17N3OS2Si — CID 67925923

IUPAC2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESC[Si](C)(C)C#Cc1cc(=O)nc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C17H17N3OS2Si/c1-24(2,3)10-9-14-11-15(21)18-16-20(14)19-17(23-16)22-12-13-7-5-4-6-8-13/h4-8,11H,12H2,1-3H3
InChIKeyCVMYFRNIRKPMBI-UHFFFAOYSA-N
MW371.56 g/mol
LogP3.67
Rot. Bonds3

About 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 67925923) has the molecular formula C17H17N3OS2Si and a molecular weight of 371.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID67925923
Molecular FormulaC17H17N3OS2Si
Molecular Weight371.56 g/mol
Exact Mass371.06
IUPAC Name2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESC[Si](C)(C)C#Cc1cc(=O)nc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C17H17N3OS2Si/c1-24(2,3)10-9-14-11-15(21)18-16-20(14)19-17(23-16)22-12-13-7-5-4-6-8-13/h4-8,11H,12H2,1-3H3
InChIKeyCVMYFRNIRKPMBI-UHFFFAOYSA-N
XLogP3.67
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Benzylsulfanyl-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 383729
2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188223
7-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20269410
7-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20269433
7-[2-(4-Fluorophenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 53644600
2-Benzylsulfanyl-7-[2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 53796757
7-[2-(4-Fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 54558397
7-Ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133277551
7-[(benzylthio)methyl]-2-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874079
2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188222
2-hexylthio-7-phenyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
CID 14208917
2-benzylthio-7-trimethylsilylethynyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254426

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 67925923) is 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is C[Si](C)(C)C#Cc1cc(=O)nc2sc(SCc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is CVMYFRNIRKPMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2Si/c1-24(2,3)10-9-14-11-15(21)18-16-20(14)19-17(23-16)22-12-13-7-5-4-6-8-13/h4-8,11H,12H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 371.56 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67925923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).