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Molecule
Quetiapine
CAS: 111974-69-7 · C21H25N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111974-69-7
- Molecular Formula
- C21H25N3O2S
- Molecular Mass
- 383.52 g/mol
Identifiers
CAS Registry Number
111974-69-7
SMILES
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChI Key
URKOMYMAXPYINW-UHFFFAOYSA-N
InChI
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
Names and Synonyms
- Quetiapine Common Name
- Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]- Synonym
- Dibenzo[b,f][1,4]thiazepine, ethanol deriv. Synonym
- 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol Synonym
- Quetiapine Synonym
- Ketipinor Synonym
- Seronia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.52 g/mol | CAS Common Chemistry |
| 383.51700000000017 g/mol | RDKit | |
| 383.517 g/mol | RDKit | |
| 385.403 g/mol | chempirical lib | |
| Canonical SMILES | OCCOCCN1CCN(C2=NC=3C=CC=CC3SC=4C=CC=CC42)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | Quetiapine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.300000000000004 Ų | RDKit |
| 48.3 Ų | RDKit | |
| 47.84 Ų | chempirical lib | |
| LogP | 2.8560000000000016 | RDKit |
| 2.856 | RDKit | |
| Molar Refractivity | 109.12180000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| Exact Mass | 383.16674804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 383.52 g/mol. Edit any field — others recompute live.
