2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H16FN3OS2 — CID 94805982

IUPAC2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CS[C@H](C)c3ccccc3F)nc2s1
InChIInChI=1S/C16H16FN3OS2/c1-3-14-19-20-15(21)8-11(18-16(20)23-14)9-22-10(2)12-6-4-5-7-13(12)17/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1
InChIKeyHRPFAHBORSOECC-SNVBAGLBSA-N
MW349.46 g/mol
LogP3.85
Rot. Bonds5

About 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 94805982) has the molecular formula C16H16FN3OS2 and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID94805982
Molecular FormulaC16H16FN3OS2
Molecular Weight349.46 g/mol
Exact Mass349.07
IUPAC Name2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CS[C@H](C)c3ccccc3F)nc2s1
InChIInChI=1S/C16H16FN3OS2/c1-3-14-19-20-15(21)8-11(18-16(20)23-14)9-22-10(2)12-6-4-5-7-13(12)17/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1
InChIKeyHRPFAHBORSOECC-SNVBAGLBSA-N
XLogP3.85
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 66290331
7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 43299556
2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8004965
7-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46258287
2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 7631076
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 51659097
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803719
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate
CID 7614166
2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803467
2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide
CID 20961843
7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 23613657
2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 24665116

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 94805982) is 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CS[C@H](C)c3ccccc3F)nc2s1.
What is the InChIKey of 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HRPFAHBORSOECC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16FN3OS2/c1-3-14-19-20-15(21)8-11(18-16(20)23-14)9-22-10(2)12-6-4-5-7-13(12)17/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 349.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 94805982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).