6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C14H19N3O4S2 — CID 67870524

IUPAC6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCCCCCCCS(=O)(=O)c1nn2cc(C(C)=O)c(=O)nc2s1
InChIInChI=1S/C14H19N3O4S2/c1-3-4-5-6-7-8-23(20,21)14-16-17-9-11(10(2)18)12(19)15-13(17)22-14/h9H,3-8H2,1-2H3
InChIKeyKYLOPMRNOOKLIT-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.10
Rot. Bonds8

About 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 67870524) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID67870524
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCCCCCCCS(=O)(=O)c1nn2cc(C(C)=O)c(=O)nc2s1
InChIInChI=1S/C14H19N3O4S2/c1-3-4-5-6-7-8-23(20,21)14-16-17-9-11(10(2)18)12(19)15-13(17)22-14/h9H,3-8H2,1-2H3
InChIKeyKYLOPMRNOOKLIT-UHFFFAOYSA-N
XLogP2.10
TPSA98.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870782
2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870312
butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate
CID 54506242
2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 161240284
carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate
CID 57286474
5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 54389825
6-acetyl-2-hexylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 15610803
1-(4-heptylsulfonylphenyl)propan-2-one
CID 70528394
5-acetyl-3-methyl-1-nonylpyrimidine-2,4-dione
CID 80649763
N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
CID 70579694
6-(4-methylphenyl)-2-(pyridin-2-ylmethylsulfonyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 58662599
1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
CID 20729346

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 67870524) is 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is CCCCCCCS(=O)(=O)c1nn2cc(C(C)=O)c(=O)nc2s1.
What is the InChIKey of 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KYLOPMRNOOKLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-3-4-5-6-7-8-23(20,21)14-16-17-9-11(10(2)18)12(19)15-13(17)22-14/h9H,3-8H2,1-2H3.
What are the key properties of 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 357.46 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67870524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).