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Molecule
Lesinurad
CAS: 878672-00-5 · C17H14BrN3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 878672-00-5
- Molecular Formula
- C17H14BrN3O2S
- Molecular Mass
- 404.29 g/mol
Identifiers
CAS Registry Number
878672-00-5
SMILES
O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChI Key
FGQFOYHRJSUHMR-UHFFFAOYSA-N
InChI
InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)
Names and Synonyms
- Lesinurad Common Name
- Acetic acid, 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]- Synonym
- Acetic acid, [[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]- Synonym
- 2-[[5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]acetic acid Synonym
- Lesinurad Synonym
- RDEA 594 Synonym
- 2-[[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]thio]acetic acid Synonym
- Lesinida Synonym
- Zurampic Synonym
- READ 594 Synonym
- 2-[[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.29 g/mol | CAS Common Chemistry |
| 404.28900000000016 g/mol | RDKit | |
| 404.289 g/mol | RDKit | |
| 405.167 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSC1=NN=C(Br)N1C=2C=CC(=C3C=CC=CC32)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=FGQFOYHRJSUHMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lesinurad | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.00999999999999 Ų | RDKit |
| 68.01 Ų | RDKit | |
| 74.02 Ų | chempirical lib | |
| LogP | 4.2371000000000025 | RDKit |
| 4.2371 | RDKit | |
| Molar Refractivity | 96.89980000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.25 | chempirical lib | |
| Exact Mass | 402.999009788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 404.29 g/mol. Edit any field — others recompute live.
