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

C13H11N3O4S2 — CID 67867869

IUPAC2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCOc1cn2nc(S(=O)(=O)Cc3ccccc3)sc2nc1=O
InChIInChI=1S/C13H11N3O4S2/c1-20-10-7-16-12(14-11(10)17)21-13(15-16)22(18,19)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyWSSKOGDFTPNEMC-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.13
Rot. Bonds4

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

2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 67867869) has the molecular formula C13H11N3O4S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID67867869
Molecular FormulaC13H11N3O4S2
Molecular Weight337.38 g/mol
Exact Mass337.02
IUPAC Name2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCOc1cn2nc(S(=O)(=O)Cc3ccccc3)sc2nc1=O
InChIInChI=1S/C13H11N3O4S2/c1-20-10-7-16-12(14-11(10)17)21-13(15-16)22(18,19)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyWSSKOGDFTPNEMC-UHFFFAOYSA-N
XLogP1.13
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 67867869) is 2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is COc1cn2nc(S(=O)(=O)Cc3ccccc3)sc2nc1=O.
What is the InChIKey of 2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is WSSKOGDFTPNEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S2/c1-20-10-7-16-12(14-11(10)17)21-13(15-16)22(18,19)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 337.38 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67867869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).