Basic information
- CAS
329903-15-3- Standard SMILES
O=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc2C1- InChIKey
BRFHWWJKHQCZRX-UHFFFAOYSA-N- Molecular formula
- C14H12N2O3S
- Average molar mass
- 288.32 g/mol
- Monoisotopic mass
- 288.05686342
Names & identifiers
- Preferred name
- (3,4-dihydroisoquinolin-2(1H)-yl)(5-nitrothiophen-2-yl)methanone
- IUPAC
- 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone
Names & synonyms
329903-15-3(3,4-dihydroisoquinolin-2(1H)-yl)(5-nitrothiophen-2-yl)methanone2-(5-nitrothiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanoneF0412-0124Oprea1_454743MLS001018713CHEMBL1490247DTXSID401328483HMS2702M08SMSSF-0050458AKOS001021442
Show more names
SMR000363177EU-0005883SR-01000442058SR-01000442058-1Z27717641(5-nitro-2-thienyl)(1,2,3,4-tetrahydro-2-isoquinolyl)methanone
Database identifiers
- CAS
329903-15-3- PubChem CID
- 763564
- DTXSID
DTXSID401328483- ChEMBL
CHEMBL1490247
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 94.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 398
Experimental & physicochemical properties
Solubility2.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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