6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H17N3O2S2 — CID 15610803

IUPAC6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCCCSc1nn2c(=O)c(C(C)=O)cnc2s1
InChIInChI=1S/C13H17N3O2S2/c1-3-4-5-6-7-19-13-15-16-11(18)10(9(2)17)8-14-12(16)20-13/h8H,3-7H2,1-2H3
InChIKeyFFQWFNGOXRZUPX-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.03
Rot. Bonds7

About 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 15610803) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID15610803
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCCCSc1nn2c(=O)c(C(C)=O)cnc2s1
InChIInChI=1S/C13H17N3O2S2/c1-3-4-5-6-7-19-13-15-16-11(18)10(9(2)17)8-14-12(16)20-13/h8H,3-7H2,1-2H3
InChIKeyFFQWFNGOXRZUPX-UHFFFAOYSA-N
XLogP3.03
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 15610803) is 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCCCSc1nn2c(=O)c(C(C)=O)cnc2s1.
What is the InChIKey of 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FFQWFNGOXRZUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-3-4-5-6-7-19-13-15-16-11(18)10(9(2)17)8-14-12(16)20-13/h8H,3-7H2,1-2H3.
What are the key properties of 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 311.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 15610803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).