2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C14H17N3O3S2 — CID 67870312

IUPAC2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCC#Cc1cc(=O)nc2sc(S(=O)(=O)CCCCCC)nn12
InChIInChI=1S/C14H17N3O3S2/c1-3-5-6-7-9-22(19,20)14-16-17-11(8-4-2)10-12(18)15-13(17)21-14/h10H,3,5-7,9H2,1-2H3
InChIKeyXMZSBWRONVOHOY-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.88
Rot. Bonds6

About 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 67870312) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID67870312
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCC#Cc1cc(=O)nc2sc(S(=O)(=O)CCCCCC)nn12
InChIInChI=1S/C14H17N3O3S2/c1-3-5-6-7-9-22(19,20)14-16-17-11(8-4-2)10-12(18)15-13(17)21-14/h10H,3,5-7,9H2,1-2H3
InChIKeyXMZSBWRONVOHOY-UHFFFAOYSA-N
XLogP1.88
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one with MolForge

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

Launch Full Analysis

Related Compounds

2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 643566
2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870782
6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870524
butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate
CID 54506242
2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67925923
carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate
CID 57286474
2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254448
1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene
CID 22887625
3,5-difluoro-4-nonylsulfonylaniline
CID 61366703
3,5-difluoro-4-hexylsulfonylaniline
CID 61366705
2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254450
3-heptylsulfonylbenzoic acid
CID 43322983

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 67870312) is 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is CC#Cc1cc(=O)nc2sc(S(=O)(=O)CCCCCC)nn12.
What is the InChIKey of 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is XMZSBWRONVOHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-3-5-6-7-9-22(19,20)14-16-17-11(8-4-2)10-12(18)15-13(17)21-14/h10H,3,5-7,9H2,1-2H3.
What are the key properties of 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 339.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67870312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).