2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid
Chemical Structure Depiction of
2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid
2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid
Compound characteristics
| Compound ID: | 0988-0158 |
| Compound Name: | 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid |
| Molecular Weight: | 418.42 |
| Molecular Formula: | C19 H18 N2 O7 S |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(c1cccc(c1C(O)=O)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.2781 |
| logD: | -2.873 |
| logSw: | -3.8783 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 105.287 |
| InChI Key: | DKRCCMCDOUWSFL-UHFFFAOYSA-N |