4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-4-yl)-2-ethoxy-6-nitrophenyl thiophene-2-carboxylate
Chemical Structure Depiction of
4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-4-yl)-2-ethoxy-6-nitrophenyl thiophene-2-carboxylate
4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-4-yl)-2-ethoxy-6-nitrophenyl thiophene-2-carboxylate
Compound characteristics
| Compound ID: | 8011-9076 |
| Compound Name: | 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-4-yl)-2-ethoxy-6-nitrophenyl thiophene-2-carboxylate |
| Molecular Weight: | 509.54 |
| Molecular Formula: | C25 H23 N3 O7 S |
| Smiles: | CCOc1cc(cc(c1OC(c1cccs1)=O)[N+]([O-])=O)C1C(C#N)=C(N)OC2CC(C)(C)CC(C1=2)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.5668 |
| logD: | 3.5668 |
| logSw: | -4.1791 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 121.463 |
| InChI Key: | QDCRFSXDVDPRPF-HXUWFJFHSA-N |