2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H9N3O3S2 — CID 14254448

IUPAC2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESC#Cc1cc(=O)n2nc(S(=O)(=O)Cc3ccccc3)sc2n1
InChIInChI=1S/C14H9N3O3S2/c1-2-11-8-12(18)17-13(15-11)21-14(16-17)22(19,20)9-10-6-4-3-5-7-10/h1,3-8H,9H2
InChIKeyAIILSHQCEAKYSU-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.11
Rot. Bonds3

About 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254448) has the molecular formula C14H9N3O3S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254448
Molecular FormulaC14H9N3O3S2
Molecular Weight331.38 g/mol
Exact Mass331.01
IUPAC Name2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESC#Cc1cc(=O)n2nc(S(=O)(=O)Cc3ccccc3)sc2n1
InChIInChI=1S/C14H9N3O3S2/c1-2-11-8-12(18)17-13(15-11)21-14(16-17)22(19,20)9-10-6-4-3-5-7-10/h1,3-8H,9H2
InChIKeyAIILSHQCEAKYSU-UHFFFAOYSA-N
XLogP1.11
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254448) is 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is C#Cc1cc(=O)n2nc(S(=O)(=O)Cc3ccccc3)sc2n1.
What is the InChIKey of 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AIILSHQCEAKYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S2/c1-2-11-8-12(18)17-13(15-11)21-14(16-17)22(19,20)9-10-6-4-3-5-7-10/h1,3-8H,9H2.
What are the key properties of 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 331.38 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-7-ethynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).