2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide

C22H21NO5S — CID 54681287

IUPAC2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2cccc(OCC(N)=O)c2)oc1=O
InChIInChI=1S/C22H21NO5S/c1-13(2)16-8-3-4-9-19(16)29-21-17(24)11-18(28-22(21)26)14-6-5-7-15(10-14)27-12-20(23)25/h3-11,13,24H,12H2,1-2H3,(H2,23,25)
InChIKeyQPCHNMKVOXNXTJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.15
Rot. Bonds7

About 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide

2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide (PubChem CID 54681287) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide
PubChem CID54681287
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2cccc(OCC(N)=O)c2)oc1=O
InChIInChI=1S/C22H21NO5S/c1-13(2)16-8-3-4-9-19(16)29-21-17(24)11-18(28-22(21)26)14-6-5-7-15(10-14)27-12-20(23)25/h3-11,13,24H,12H2,1-2H3,(H2,23,25)
InChIKeyQPCHNMKVOXNXTJ-UHFFFAOYSA-N
XLogP4.15
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide (CID 54681287) is 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide is CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(OCC(N)=O)c2)oc1=O.
What is the InChIKey of 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide?
The InChIKey is QPCHNMKVOXNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-13(2)16-8-3-4-9-19(16)29-21-17(24)11-18(28-22(21)26)14-6-5-7-15(10-14)27-12-20(23)25/h3-11,13,24H,12H2,1-2H3,(H2,23,25).
What are the key properties of 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide?
2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide has a molecular weight of 411.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide is sourced from PubChem (CID 54681287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).