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

C13H19N3O4S2 — CID 67870782

IUPAC2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCCCCCCCS(=O)(=O)c1nn2cc(OC)c(=O)nc2s1
InChIInChI=1S/C13H19N3O4S2/c1-3-4-5-6-7-8-22(18,19)13-15-16-9-10(20-2)11(17)14-12(16)21-13/h9H,3-8H2,1-2H3
InChIKeyNSQUGECQYQZFPC-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.90
Rot. Bonds8

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

2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 67870782) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID67870782
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Name2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCCCCCCCS(=O)(=O)c1nn2cc(OC)c(=O)nc2s1
InChIInChI=1S/C13H19N3O4S2/c1-3-4-5-6-7-8-22(18,19)13-15-16-9-10(20-2)11(17)14-12(16)21-13/h9H,3-8H2,1-2H3
InChIKeyNSQUGECQYQZFPC-UHFFFAOYSA-N
XLogP1.90
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.90
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

6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870524
6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 117060060
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
carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate
CID 57286474
6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 10236847
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
6-methoxy-2-propyl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 165474506
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
N-(2,4,6-trimethoxyphenyl)hexadecane-1-sulfonamide
CID 10367516
5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 54389825
6-(4-methylphenyl)-2-(pyridin-2-ylmethylsulfonyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 58662599

Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 67870782) is 2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is CCCCCCCS(=O)(=O)c1nn2cc(OC)c(=O)nc2s1.
What is the InChIKey of 2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is NSQUGECQYQZFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-3-4-5-6-7-8-22(18,19)13-15-16-9-10(20-2)11(17)14-12(16)21-13/h9H,3-8H2,1-2H3.
What are the key properties of 2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 345.45 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67870782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).