[4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate

C26H24N4O5S — CID 90349221

IUPAC[4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate
SMILESCCC1OC(n2cnc3c(SC)nncc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C26H24N4O5S/c1-3-19-21(34-25(31)16-10-6-4-7-11-16)22(35-26(32)17-12-8-5-9-13-17)24(33-19)30-15-27-20-18(30)14-28-29-23(20)36-2/h4-15,19,21-22,24H,3H2,1-2H3
InChIKeySUAPRFIKNMARPL-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.31
Rot. Bonds7

About [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate

[4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate (PubChem CID 90349221) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate
PubChem CID90349221
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Name[4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate
SMILESCCC1OC(n2cnc3c(SC)nncc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C26H24N4O5S/c1-3-19-21(34-25(31)16-10-6-4-7-11-16)22(35-26(32)17-12-8-5-9-13-17)24(33-19)30-15-27-20-18(30)14-28-29-23(20)36-2/h4-15,19,21-22,24H,3H2,1-2H3
InChIKeySUAPRFIKNMARPL-UHFFFAOYSA-N
XLogP4.31
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 58049086
[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
CID 121391376
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate
CID 23258215
[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 118149123
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 13097157
[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate
CID 23448719
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107501
[(2R,3R,5S)-5-bromo-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 89374199

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate (CID 90349221) is [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate is CCC1OC(n2cnc3c(SC)nncc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is SUAPRFIKNMARPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-3-19-21(34-25(31)16-10-6-4-7-11-16)22(35-26(32)17-12-8-5-9-13-17)24(33-19)30-15-27-20-18(30)14-28-29-23(20)36-2/h4-15,19,21-22,24H,3H2,1-2H3.
What are the key properties of [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate?
[4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 504.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 90349221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).