Basic information
- CAS
350600-75-8- Standard SMILES
CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12- InChIKey
KPAZXMKPMBKOAA-UHFFFAOYSA-N- Molecular formula
- C31H25N3O3S2
- Average molar mass
- 551.7 g/mol
- Monoisotopic mass
- 551.13373402
Names & identifiers
- Preferred name
- 1-[3',3'-Bis(4-methylphenyl)-4-(2-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
- IUPAC
- 1-[3',3'-bis(4-methylphenyl)-4-(2-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
- English name
- 1-[1,1-bis(4-methylphenyl)-4'-(2-nitrophenyl)-1,3,4',5'-dihydrospiro(2-benzothiophene-3,5'-[1,3,4]-thiadiazole)-2'-yl]ethanone
- Molecular formula
- C31H25N3O3S2
- Molecular weight
- 551.68
Names & synonyms
1-[3',3'-bis(4-methylphenyl)-4-(2-nitrophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone1-[3,3-bis(4-methylphenyl)-3'-(2-nitrophenyl)-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl]ethanoneChemDiv1_025887HMS660I15STK674812AKOS001736806ST45300704AG-205/116050951-(3'-(2-nitrophenyl)-3,3-di-p-tolyl-3H,3'H-spiro[benzo[c]thiophene-1,2'-[1,3,4]thiadiazol]-5'-yl)ethanone1-[1,1-bis(4-methylphenyl)-4'-(2-nitrophenyl)-1,3,4',5'-dihydrospiro(2-benzothiophene-3,5'-[1,3,4]-thiadiazole)-2'-yl]ethanoneethanone, 1-[3,3-bis(4-methylphenyl)-3'-(2-nitrophenyl)spiro[benzo[c]thiophene-1(3H),2'(3'H)-[1,3,4]thiadiazol]-5'-yl]-
Database identifiers
- CAS
350600-75-8- PubChem CID
- 3983218
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 947
Physicochemical properties
- Boiling point
- 702.6 · 702.6±70.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- -2.47 · -2.47±0.40(Predicted)
Chemistry & industry
Suppliers2 total
PHARMEKS Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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