Basic information
- CAS
337494-86-7- Standard SMILES
CCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2- InChIKey
UBOLBVLOPOHWKO-UHFFFAOYSA-N- Molecular formula
- C20H21N3OS
- Average molar mass
- 351.5 g/mol
- Monoisotopic mass
- 351.14053348
Names & identifiers
- Preferred name
- 2-[[3-Ethyl-4-oxospiro[benzo[h]quinazoline-5(3H),1'-cyclopentane]-2(6H)-yl]thio]acetonitrile
- IUPAC
- 2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile
Names & synonyms
337494-86-72-[[3-Ethyl-4-oxospiro[benzo[h]quinazoline-5(3H),1'-cyclopentane]-2(6H)-yl]thio]acetonitrile2-((3-Ethyl-4-oxospiro(benzo(h)quinazoline-5(3H),1'-cyclopentane)-2(6H)-yl)thio)acetonitrileRefChem:249311SMR000010396[(3-ethyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)sulfanyl]acetonitrileOprea1_019624Oprea1_497582MLS000029831MLS002535223CHEMBL1566378DTXSID701119817
Show more names
HMS2424F19STK039957AKOS000547670AN-512/126733742-((3-ethyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)thio)acetonitrile2-(cyanomethylsulfanyl)-3-ethyl-4-oxo-3,4,5,6-tetrahydrospiro[benzo[h]quinazoline-5,1'-cyclopentane]2-[[3-Ethyl-4-oxospiro[benzo[h]quinazoline-5(3H),1a(2)-cyclopentane]-2(6H)-yl]thio]acetonitrile
Database identifiers
- CAS
337494-86-7- PubChem CID
- 647477
- DTXSID
DTXSID701119817- ChEMBL
CHEMBL1566378
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 81.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 680
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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