Common name
thiophene-2-carbaldehyde
IUPAC name
thiophene-2-carbaldehyde
SMILES
O=Cc1sccc1
Common name
thiophene-2-carbaldehyde
IUPAC name
thiophene-2-carbaldehyde
SMILES
O=Cc1sccc1
INCHI
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
FORMULA
C5H4OS
Common name
thiophene-2-carbaldehyde
IUPAC name
thiophene-2-carbaldehyde
Molecular weight
112.150
clogP
2.730
clogS
-1.101
Frequency
0.0010
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
45.31
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00730 | Suprofen |
|
Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Propionic Acid Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | Used as eye drops to inhibit the miosis (pupil constriction) that may occur during ocular surgery. |
| FDBD01250 | Tiaprofenic acid |
|
Anti-Inflammatory Agents, Non-Steroidal; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Propionic Acid Derivatives; | Tiaprofenic acid is used to treat pain, especially arthritic pain. |
| FDBD01401 | Sitaxentan |
|
Antihypertensive Agents; Cardiovascular System; Antihypertensives for Pulmonary Arterial Hypertension; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | Investigated for use/treatment in pulmonary hypertension, connective tissue diseases, hypertension, and congestive heart failure. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ee2_ligand_frag_1.mol2 | 3ee2 | 1 | -5.92 | C(=O)c1cccs1 | 7 |
| 2hdq_ligand.mol2 | 2hdq | 0.738095 | -6.43 | O=C(O)c1sccc1 | 9 |
| 3dxk_ligand_1_2.mol2 | 3dxk | 0.607843 | -6.35 | CNC(=O)c1cccs1 | 9 |
| 1utz_ligand_1_2.mol2 | 1utz | 0.607843 | -6.23 | s1c(ccc1)C(=O)NC | 9 |
| 4ijp_ligand_1_1.mol2 | 4ijp | 0.607843 | -6.09 | N(C(=O)c1sccc1)C | 9 |
| 2gu8_ligand_1_2.mol2 | 2gu8 | 0.607843 | -6.05 | CNC(=O)c1sccc1 | 9 |
| 4tmr_ligand_frag_0.mol2 | 4tmr | 0.607843 | -5.76 | O=C(OC)c1cccs1 | 9 |
| 3dxk_ligand_2_2.mol2 | 3dxk | 0.54386 | -6.68 | C(NC(=O)c1cccs1)C | 10 |
| 2gu8_ligand_2_10.mol2 | 2gu8 | 0.54386 | -6.23 | CCNC(=O)c1sccc1 | 10 |
| 4eop_ligand_2_3.mol2 | 4eop | 0.536585 | -5.85 | [NH3+]Cc1cccs1 | 7 |
138 ,
14
