ethyl 2-[2-({5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-[(furan-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2-({5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-[(furan-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-({5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-[(furan-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y501-9105 |
| Compound Name: | ethyl 2-[2-({5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-[(furan-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 603.16 |
| Molecular Formula: | C27 H31 Cl N6 O4 S2 |
| Smiles: | CCC1CCc2c(C(=O)OCC)c(NC(CSc3nnc(c4c(c(C)nn4C)[Cl])n3Cc3ccco3)=O)sc2C1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.2223 |
| logD: | 3.1711 |
| logSw: | -5.8445 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 89.205 |
| InChI Key: | DIYKXGHKUXIHKA-MRXNPFEDSA-N |