IUPAC name
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILES
CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N
Compound class
Gout Suppressants; Antihyperuricemic Agents; Musculo-Skeletal System; Preparations Inhibiting Uric Acid Production;
Therapeutic area
For the treatment of hyperuricemia in patients with gout.
Common name
Febuxostat
IUPAC name
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILES
CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N
INCHI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
FORMULA
C16H16N2O3S
Common name
Febuxostat
IUPAC name
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular weight
316.375
clogP
4.498
clogS
-4.154
HBond Acceptor
5
HBond Donor
1
Total Polar Surface Area
111.45
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00020 | 2-methylpropan-1-ol |
|
C(O)C(C)C | 0.0031 |
| FDBF02254 | benzonitrile |
|
c1ccc(cc1)C#N | 0.0041 |
| FDBF03202 | 2-hydroxybenzonitrile |
|
Oc1c(cccc1)C#N | 0.0007 |
| FDBF03203 | 2-methoxybenzonitrile |
|
COc1c(cccc1)C#N | 0.0003 |
6 ,
1
