2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H15N3O3S2 — CID 14254437

IUPAC2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1cnc2sc(S(=O)(=O)Cc3ccccc3)nn2c1=O
InChIInChI=1S/C15H15N3O3S2/c1-10(2)12-8-16-14-18(13(12)19)17-15(22-14)23(20,21)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyULJVVSMAEMWMEN-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.25
Rot. Bonds4

About 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254437) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254437
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Name2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1cnc2sc(S(=O)(=O)Cc3ccccc3)nn2c1=O
InChIInChI=1S/C15H15N3O3S2/c1-10(2)12-8-16-14-18(13(12)19)17-15(22-14)23(20,21)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyULJVVSMAEMWMEN-UHFFFAOYSA-N
XLogP2.25
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254437) is 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)c1cnc2sc(S(=O)(=O)Cc3ccccc3)nn2c1=O.
What is the InChIKey of 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ULJVVSMAEMWMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-10(2)12-8-16-14-18(13(12)19)17-15(22-14)23(20,21)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 349.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).