1-(2-chloroethyl)-3-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea
Basic information
- CAS
75776-08-8- Standard SMILES
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)NCCCl)CC2- InChIKey
JAWNITNZPHEEQL-INIZCTEOSA-N- Molecular formula
- C23H27ClN2O5S
- Average molar mass
- 479 g/mol
- Monoisotopic mass
- 478.1329208
Names & identifiers
- Preferred name
- 1-(2-chloroethyl)-3-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea
- IUPAC
- 1-(2-chloroethyl)-3-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea
Names & synonyms
75776-08-8NSC249286CHEMBL314264DTXSID50997173NSC-249286N'-(2-Chloroethyl)-N-[(7S)-1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]carbamimidic acidN'-(2-Chloroethyl)-N-[1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]carbamimidic acidUrea,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, (S)-
Database identifiers
- CAS
75776-08-8- PubChem CID
- 317474
- DTXSID
DTXSID50997173- ChEMBL
CHEMBL314264
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 799
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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