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

C13H11N3O2S2 — CID 67868141

IUPAC2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCOc1cn2nc(SCc3ccccc3)sc2nc1=O
InChIInChI=1S/C13H11N3O2S2/c1-18-10-7-16-12(14-11(10)17)20-13(15-16)19-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyDEZBVYFDYKYMSH-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.45
Rot. Bonds4

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

2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 67868141) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID67868141
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCOc1cn2nc(SCc3ccccc3)sc2nc1=O
InChIInChI=1S/C13H11N3O2S2/c1-18-10-7-16-12(14-11(10)17)20-13(15-16)19-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyDEZBVYFDYKYMSH-UHFFFAOYSA-N
XLogP2.45
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 67868141) is 2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is COc1cn2nc(SCc3ccccc3)sc2nc1=O.
What is the InChIKey of 2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is DEZBVYFDYKYMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-18-10-7-16-12(14-11(10)17)20-13(15-16)19-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 305.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67868141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).