Basic information
- CAS
110672-00-9- Standard SMILES
C[N+]1([O-])CCN(C(=O)OC2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1- InChIKey
IKKQUKXEIHSBEI-UHFFFAOYSA-N- Molecular formula
- C20H20ClN5O4S2
- Average molar mass
- 494 g/mol
- Monoisotopic mass
- 493.0645242
Overview
structure given in first source; an N-oxide of suriclone
Names & identifiers
- Preferred name
- RP 45906
- IUPAC
- [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylate
Names & synonyms
110672-00-9RP 45906RP-45906RefChem:180000Suriclone N-oxide6-(7-Chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5H-1,4-dithiino(2,3-e)pyrrol-5-yl 4-methyl-1-piperazinecarboxylate 4-oxide1-Piperazinecarboxylic acid, 4-methyl-, 6-(7-chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5H-1,4-dithiino(2,3-e)pyrrol-5-yl ester, 4-oxide[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methyl-4-oxidopiperazin-4-ium-1-carboxylateDTXSID909118186-(7-Chloro-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yl 1-methyl-1-oxo-1lambda~5~-piperazine-4-carboxylate6-(7-Chloro-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methyl-4-oxo-4lambda~5~-piperazine-1-carboxylate
Database identifiers
- CAS
110672-00-9- PubChem CID
- 3082575
- DTXSID
DTXSID90911818
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 809
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…