(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H19FN4O5S2 — CID 51659097

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C19H19FN4O5S2/c1-2-16-22-24-17(25)10-12(21-19(24)30-16)11-29-18(26)14-7-5-9-23(14)31(27,28)15-8-4-3-6-13(15)20/h3-4,6,8,10,14H,2,5,7,9,11H2,1H3/t14-/m1/s1
InChIKeyTTZHQTYXIIHSHO-CQSZACIVSA-N
MW466.52 g/mol
LogP1.75
Rot. Bonds6

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 51659097) has the molecular formula C19H19FN4O5S2 and a molecular weight of 466.52 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID51659097
Molecular FormulaC19H19FN4O5S2
Molecular Weight466.52 g/mol
Exact Mass466.08
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C19H19FN4O5S2/c1-2-16-22-24-17(25)10-12(21-19(24)30-16)11-29-18(26)14-7-5-9-23(14)31(27,28)15-8-4-3-6-13(15)20/h3-4,6,8,10,14H,2,5,7,9,11H2,1H3/t14-/m1/s1
InChIKeyTTZHQTYXIIHSHO-CQSZACIVSA-N
XLogP1.75
TPSA110.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4-methylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7569943
(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8581634
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2448858
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2437393
N'-(5-ethyl-4-methylthiophene-2-carbonyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carbohydrazide
CID 24643981
2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94805982
[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
CID 20946652
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7631083
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2442624
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
CID 8005023

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 51659097) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is CCc1nn2c(=O)cc(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3F)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is TTZHQTYXIIHSHO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19FN4O5S2/c1-2-16-22-24-17(25)10-12(21-19(24)30-16)11-29-18(26)14-7-5-9-23(14)31(27,28)15-8-4-3-6-13(15)20/h3-4,6,8,10,14H,2,5,7,9,11H2,1H3/t14-/m1/s1.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 51659097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).