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Jq 1(+)
CAS: 1268524-70-4 | C23H25ClN4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1268524-70-4
Molecular Formula:
C23H25ClN4O2S
Molecular Mass:
457.00 g/mol
Names and Synonyms:
Jq 1(+)
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, (6S)-
1,1-Dimethylethyl (6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetate
(+)-JQ 1
JQ 1
(S)-(+)-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
JQ1 (pharmaceutical)
JQ 1(+)
tert-Butyl (S)-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
(S)-JQ1
JQ1 (BET inhibitor)
BET domain inhibitor JQ1
Bromodomain and extra-terminal domain inhibitor JQ1
Identifiers:
SMILES:
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
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-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.00 g/mol | CAS Common Chemistry |
| 456.9990000000003 g/mol | RDKit | |
| 456.13867472000004 g/mol | RDKit | |
| 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DNVXATUJJDPFDM-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | JQ 1(+) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.37 Ų | RDKit |
| LogP | 5.531360000000006 | RDKit |
| Molar Refractivity | 123.74100000000004 | RDKit |
