Basic information
- CAS
105098-73-5- Standard SMILES
COC(=O)C1=C(C)NC2=C(C1c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc12- InChIKey
OJDQDMWFCTYBJV-UHFFFAOYSA-N- Molecular formula
- C20H16N2O6S
- Average molar mass
- 412.4 g/mol
- Monoisotopic mass
- 412.07290741
Names & identifiers
- Preferred name
- (1)Benzothieno(3,2-b)pyridine-3-carboxylic acid, 1,4-dihydro-2-methyl-4-(2-nitrophenyl)-, methyl ester, 5,5-dioxide
- IUPAC
- methyl 2-methyl-4-(2-nitrophenyl)-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
Names & synonyms
1-(2-Nitrophenyl)-2-methoxycarbonyl-3-methyl-1,4-dihydrobenzothieno(3,2-b)pyridine-9,9-dioxide(1)Benzothieno(3,2-b)pyridine-3-carboxylic acid, 1,4-dihydro-2-methyl-4-(2-nitrophenyl)-, methyl ester, 5,5-dioxide105098-73-5RefChem:203891DTXSID00909327Methyl 2-methyl-4-(2-nitrophenyl)-5,5-dioxo-4,5-dihydro-1H-5lambda~6~-[1]benzothieno[3,2-b]pyridine-3-carboxylate
Database identifiers
- CAS
105098-73-5- PubChem CID
- 3064584
- DTXSID
DTXSID00909327
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 895
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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