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Basic information
- Standard SMILES
CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N3CCC(n4c(=O)c5sc(-c6ccccc6)cc5n(Cc5nc(COC)no5)c4=O)CC3)cc1)=N[C@@H]1CCSC[C@H]21- InChIKey
FGACFVKAZUAWPM-CZNDPXEESA-N- Molecular formula
- C44H44N6O7S2
- Average molar mass
- 833 g/mol
- Monoisotopic mass
- 832.27129011
Names & identifiers
- Preferred name
- 3-(1-{4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoyl}piperidin-4-yl)-1-([3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl)-6-phenylthieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
- IUPAC
- 3-[1-[4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoyl]piperidin-4-yl]-1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[3,2-d]pyrimidine-2,4-dione
Names & synonyms
3-(1-{4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoyl}piperidin-4-yl)-1-([3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl)-6-phenylthieno[3,2-d]pyrimidine-2,4(1H,3H)-dione3-(1-{4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoyl}piperidin-4-yl)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-phenylthieno[3,2-d]pyrimidine-2,4(1H,3H)-dioneSCHEMBL2039132FGACFVKAZUAWPM-CZNDPXEESA-N
Database identifiers
- PubChem CID
- 53246745
Properties
Computed structural propertiesFilling in
- XLogP
- 5.9
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,520
Related reactions
1 records
Compound notes
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