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Molecule
1,1-Dimethylethyl (6R)-4-(4-Chlorophenyl)-2,3,9-Trimethyl-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine-6-Acetate
CAS: 1268524-71-5 · C23H25ClN4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1268524-71-5
- Molecular Formula
- C23H25ClN4O2S
- Molecular Mass
- 457.00 g/mol
Identifiers
CAS Registry Number
1268524-71-5
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChI Key
DNVXATUJJDPFDM-QGZVFWFLSA-N
InChI
InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl (6R)-4-(4-Chlorophenyl)-2,3,9-Trimethyl-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine-6-Acetate Systematic Name
- 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl ester, (6R)- Synonym
- 1,1-Dimethylethyl (6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetate Synonym
- (R)-(-)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate Synonym
- (-)-JQ 1 Synonym
- JQ 1(-) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.00 g/mol | CAS Common Chemistry |
| 456.9990000000003 g/mol | RDKit | |
| 456.999 g/mol | RDKit | |
| 458.882 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)CC1N=C(C=2C=CC(Cl)=CC2)C3=C(SC(=C3C)C)N4C(=NN=C41)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DNVXATUJJDPFDM-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.37 Ų | RDKit |
| 66.39 Ų | chempirical lib | |
| LogP | 5.531360000000006 | RDKit |
| 5.5314 | RDKit | |
| Molar Refractivity | 123.74100000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| Exact Mass | 456.13867472000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 457.00 g/mol. Edit any field — others recompute live.
