1. Primary Information
| English name: | (S)-2-(Dimethylcarbamothioyl)-N-(2-methyl-4-(1-methyl-1,4,5,10-tetrahydrobenzo[b]pyrazolo[3,4-e][1,4]diazepine-5-carbonyl)benzyl)pyrrolidine-1-carboxamide 2,2,2-trifluoroacetate |
| CAS No.: | 2245072-21-1 |
| Molecular formula: | C30H34F3N7O4S |
| Molecular weight: | 645.7 g/mol |
| SMILES: | CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCCC5C(=S)N(C)C.C(=O)(C(F)(F)F)O |
| Structural class: | |
| Other identifiers: |
(S)-2-(Dimethylcarbamothioyl)-N-(2-methyl-4-(1-methyl-1,4,5,10-tetrahydrobenzo(b)pyrazolo(3,4-e)(1,4)diazepine-5-carbonyl)benzyl)pyrrolidine-1-carboxamide 2,2,2-trifluoroacetate LIT-001 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 896 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 98% | 1408 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 98% | 2560 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 5760 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(dimethylcarbamothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
4.2 InChI
InChI=1S/C28H33N7O2S.C2HF3O2/c1-18-14-19(11-12-20(18)15-29-28(37)34-13-7-10-24(34)27(38)32(2)3)26(36)35-17-21-16-30-33(4)25(21)31-22-8-5-6-9-23(22)35;3-2(4,5)1(6)7/h5-6,8-9,11-12,14,16,24,31H,7,10,13,15,17H2,1-4H3,(H,29,37);(H,6,7)/t24-;/m0./s1
4.3 InChIKey
BZHSRXWFCSEPQQ-JIDHJSLPSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCCC5C(=S)N(C)C.C(=O)(C(F)(F)F)O
4.5 Isomeric SMILES
CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCC[C@H]5C(=S)N(C)C.C(=O)(C(F)(F)F)O
