TL;DR: 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-1-methyl- (CAS 132418-46-3) is a chemical compound with molecular formula C25H19Cl3N6OS and molecular weight 556.04065 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
9-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide
Also Known As: 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-1-methyl-, 6-(2-Chlorophenyl)-N-(2,3-dichlorophenyl)-1-methyl-7,10-dihydro-4H-pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9(8H)-carboxamide
| Molecular Formula | C25H19Cl3N6OS |
| Molecular Weight | 556.04065 g/mol |
| XLogP | 5.3 |
| Topological Polar Surface Area (TPSA) | 104.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 556.04065 Da |
| Heavy Atoms | 36 |
| Complexity | 868.0 |
| SMILES | CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5=C(C(=CC=C5)Cl)Cl)C(=NC2)C6=CC=CC=C6Cl |
| InChIKey | XQTNMWVPAYTWIA-UHFFFAOYSA-N |
The XLogP value of 5.3 indicates that 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-1-methyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-1-methyl-. Following Lipinski's Rule of Five, 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-1-methyl- has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-1-methyl- is 132418-46-3.
The molecular formula of 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-1-methyl- is C25H19Cl3N6OS.
The molecular weight of 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-1-methyl- is 556.04065 g/mol.
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