methyl 2-[(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-[(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
methyl 2-[(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | 8018-2335 |
| Compound Name: | methyl 2-[(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate |
| Molecular Weight: | 527.75 |
| Molecular Formula: | C28 H37 N3 O3 S2 |
| Smiles: | COC(c1c2CCCCCCCCCCc2sc1NC(N1C[C@@H]2C[C@@H](C1)CN1C2=CC=CC1=O)=S)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 7.2261 |
| logD: | 6.9843 |
| logSw: | -5.6661 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 48.055 |
| InChI Key: | DRUGVBYYQNRBFG-UXHICEINSA-N |