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Basic information
- Standard SMILES
O=C(O)c1ccc2c(c1)OCCc1cc(-c3ncnn3-c3ccc(F)cc3F)sc1-2- InChIKey
CDIIIMBWGUPDTJ-UHFFFAOYSA-N- Molecular formula
- C21H13F2N3O3S
- Average molar mass
- 425.4 g/mol
- Monoisotopic mass
- 425.06456878
Names & identifiers
- Preferred name
- 2-(1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylic acid
- IUPAC
- 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxylic acid
Names & synonyms
SCHEMBL12535964CDIIIMBWGUPDTJ-UHFFFAOYSA-N2-(1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylic acid
Database identifiers
- PubChem CID
- 57900331
Properties
Computed structural propertiesFilling in
- XLogP
- 4.4
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 647
Related reactions
4 records
Compound notes
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