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 |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00241 | 2-methylpropan-2-amine |
|
CC(N)(C)C | 0.0076 |
| FDBF00636 | thiazole |
|
s1cncc1 | 0.0055 |
| FDBF00660 | thiophene |
|
s1cccc1 | 0.0076 |
| FDBF03588 | 2-sulfanylethanol |
|
C(O)CS | 0.0021 |
| FDBF04285 | (2R)-1-sulfanylpropan-2-ol |
|
C(S)C(O)C | 0.0003 |
15 ,
2
