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Molecule
(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
Identifiers
CAS Registry Number
202590-98-5
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChI Key
GNMUEVRJHCWKTO-FQEVSTJZSA-N
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
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 Synonym
- 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)- Synonym
- 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)- Synonym
- (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 Synonym
- OTX 015 Synonym
- MK 8628 Synonym
- Birabresib Synonym
- (-)-OTX 015 Synonym
- (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 Synonym
- OXT 015 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.00 g/mol | CAS Common Chemistry |
| 492.00400000000025 g/mol | RDKit | |
| 492.004 g/mol | RDKit | |
| 493.887 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 92.4 Ų | RDKit |
| 89.42 Ų | chempirical lib | |
| LogP | 5.533960000000006 | RDKit |
| 5.534 | RDKit | |
| Molar Refractivity | 134.63249999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 491.11827362400004 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 = 492.00 g/mol. Edit any field — others recompute live.
