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

C14H13N3O3S2 — CID 14254436

IUPAC2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cnc2sc(S(=O)(=O)Cc3ccccc3)nn2c1=O
InChIInChI=1S/C14H13N3O3S2/c1-2-11-8-15-13-17(12(11)18)16-14(21-13)22(19,20)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyBBTHWYFCBNWTIC-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.69
Rot. Bonds4

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

2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254436) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254436
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cnc2sc(S(=O)(=O)Cc3ccccc3)nn2c1=O
InChIInChI=1S/C14H13N3O3S2/c1-2-11-8-15-13-17(12(11)18)16-14(21-13)22(19,20)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyBBTHWYFCBNWTIC-UHFFFAOYSA-N
XLogP1.69
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254436) is 2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cnc2sc(S(=O)(=O)Cc3ccccc3)nn2c1=O.
What is the InChIKey of 2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BBTHWYFCBNWTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-2-11-8-15-13-17(12(11)18)16-14(21-13)22(19,20)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of 2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 335.41 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).