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(6S)-4-(4-Chlorophenyl)-N-(4-Hydroxyphenyl)-2,3,9-Trimethyl-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine-6-Acetamide
CAS: 202590-98-5 | C25H22ClN5O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
202590-98-5
Molecular Formula:
C25H22ClN5O2S
Molecular Mass:
492.00 g/mol
Names and Synonyms:
(6S)-4-(4-Chlorophenyl)-N-(4-Hydroxyphenyl)-2,3,9-Trimethyl-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine-6-Acetamide
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6S)-
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (S)-
(6S)-4-(4-Chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide
OTX 015
MK 8628
Birabresib
(-)-OTX 015
(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)-N-(4-hydroxyphenyl)acetaMide
OXT 015
Identifiers:
SMILES:
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChI:
InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 | 492.00 g/mol | CAS Common Chemistry |
| 492.00400000000025 g/mol | RDKit | |
| 491.11827362400004 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(O)C=C1)CC2N=C(C=3C=CC(Cl)=CC3)C4=C(SC(=C4C)C)N5C(=NN=C52)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GNMUEVRJHCWKTO-FQEVSTJZSA-N | CAS Common Chemistry |
| Name | (6S)-4-(4-Chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 92.4 Ų | RDKit |
| LogP | 5.533960000000006 | RDKit |
| Molar Refractivity | 134.63249999999994 | RDKit |
