IUPAC name
5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide
SMILES
CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
Compound class
;
Therapeutic area
Used in the treatment of high blood pressure.
Common name
Arotinolol
IUPAC name
5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide
SMILES
CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
INCHI
InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
FORMULA
C15H21N3O2S3
Common name
Arotinolol
IUPAC name
5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide
Molecular weight
371.541
clogP
4.361
clogS
-3.817
HBond Acceptor
3
HBond Donor
4
Total Polar Surface Area
170.02
Number of Rings
2
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00042 | propan-2-ol |
|
CC(O)C | 0.0278 |
| FDBF00814 | N,2-dimethylpropan-2-amine |
|
CNC(C)(C)C | 0.0058 |
| FDBF00815 | 2-(tert-butylamino)ethanol |
|
C(CO)NC(C)(C)C | 0.0048 |
| FDBF00816 | (2S)-1-(tert-butylamino)propan-2-ol |
|
C(C(C)O)NC(C)(C)C | 0.0010 |
| FDBF03490 | thiazole-2-thione |
|
[S]1=CC=NC1=S | 0.0007 |
15 ,
2
