TL;DR: 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2-furanylsulfonyl)-1-methyl- (CAS 132418-60-1) is a chemical compound with molecular formula C23H19ClN6O3S3 and molecular weight 558.0369 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
9-(2-chlorophenyl)-N-(furan-2-ylsulfonyl)-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-carbothioamide
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)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2-furanylsulfonyl)-1-methyl-, 6-(2-Chlorophenyl)-N-(furan-2-sulfonyl)-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)-carbothioamide
| Molecular Formula | C23H19ClN6O3S3 |
| Molecular Weight | 558.0369 g/mol |
| XLogP | 3.6 |
| Topological Polar Surface Area (TPSA) | 174.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 558.0369 Da |
| Heavy Atoms | 36 |
| Complexity | 996.0 |
| SMILES | CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NS(=O)(=O)C5=CC=CO5)C(=NC2)C6=CC=CC=C6Cl |
| InChIKey | JVMCMWFJKHMGAS-UHFFFAOYSA-N |
The XLogP value of 3.6 indicates that 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2-furanylsulfonyl)-1-methyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 174.0 Ų indicates high polarity, suggesting 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2-furanylsulfonyl)-1-methyl- may have limited membrane permeability but good aqueous solubility. 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)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2-furanylsulfonyl)-1-methyl- has 1 hydrogen bond donor(s) and 8 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)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2-furanylsulfonyl)-1-methyl- is 132418-60-1.
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)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2-furanylsulfonyl)-1-methyl- is C23H19ClN6O3S3.
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)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(2-furanylsulfonyl)-1-methyl- is 558.0369 g/mol.
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