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Molecule
Brexpiprazole
CAS: 913611-97-9 · C25H27N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 913611-97-9
- Molecular Formula
- C25H27N3O2S
- Molecular Mass
- 433.58 g/mol
Identifiers
CAS Registry Number
913611-97-9
SMILES
Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1
InChI Key
ZKIAIYBUSXZPLP-UHFFFAOYSA-N
InChI
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
Names and Synonyms
- Brexpiprazole Synonym
- 2(1H)-Quinolinone, 7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl)butoxy]- Synonym
- 7-[4-(4-Benzo[b]thien-4-yl-1-piperazinyl)butoxy]-2(1H)-quinolinone Synonym
- Brexpiprazole Synonym
- OPC 34712 Synonym
- 7-[4-(4-(Benzo[b]thien-4-yl)-piperazin-1-yl)butoxy]-1H-quinolin-2-one Synonym
- Rexulti Synonym
- Rxulti Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.58 g/mol | CAS Common Chemistry |
| 433.5770000000001 g/mol | RDKit | |
| 433.577 g/mol | RDKit | |
| 435.463 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC=2C=CC(OCCCCN3CCN(C=4C=CC=C5SC=CC54)CC3)=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29) | CAS Common Chemistry |
| InChI Key | InChIKey=ZKIAIYBUSXZPLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Brexpiprazole | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 48.830000000000005 Ų | RDKit |
| 48.83 Ų | RDKit | |
| 47.84 Ų | chempirical lib | |
| LogP | 5.136300000000006 | RDKit |
| 5.1363 | RDKit | |
| Molar Refractivity | 128.61480000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.32 | RDKit |
| Exact Mass | 433.1823981040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 433.58 g/mol. Edit any field — others recompute live.
