Basic information
- CAS
713112-86-8- Standard SMILES
CC(C)c1csc2nc3n(c(=O)c12)CCCCC3- InChIKey
YYGVBFMDJVYSDR-UHFFFAOYSA-N- Molecular formula
- C14H18N2OS
- Average molar mass
- 262.37 g/mol
- Monoisotopic mass
- 262.11398438
Names & identifiers
- Preferred name
- 3-isopropyl-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one
- IUPAC
- 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
Names & synonyms
713112-86-83-isopropyl-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one3-(propan-2-yl)-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one3-propan-2-yl-7,8,9,10-tetrahydro-6H-thieno[1,2]pyrimido[4,5-a]azepin-4-oneMLS000675468CHEMBL1562682DTXSID501321054HMS1598M10HMS2727L23STL048870AKOS005702568SMR000295366
Show more names
SR-01000286407SR-01000286407-1Z569070484-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
Database identifiers
- CAS
713112-86-8- PubChem CID
- 899012
- DTXSID
DTXSID501321054- ChEMBL
CHEMBL1562682
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 60.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 380
Experimental & physicochemical properties
Solubility32.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…