TL;DR: 4H,7H-Cyclopenta(4,5)thieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,8,9-tetrahydro-4-(4-nitrophenyl)- (CAS 137052-88-1) is a chemical compound with molecular formula C19H17N3O2S and molecular weight 351.10416 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
7-(4-nitrophenyl)-16-thia-2,8-diazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene
Also Known As: 4H,7H-Cyclopenta(4,5)thieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,8,9-tetrahydro-4-(4-nitrophenyl)-, 5,6-Dihydro-6-(4-nitrophenyl)-2,3-propano-4H-pyrrolo[1,2-a]thieno[3,2-f][1,4]diazepine, 4-(4-Nitrophenyl)-5,6,8,9-tetrahydro-4H,7H-cyclopenta[4,5]thieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine, 7-(4-nitrophenyl)-16-thia-2,8-diazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene
| Molecular Formula | C19H17N3O2S |
| Molecular Weight | 351.10416 g/mol |
| XLogP | 3.5 |
| Topological Polar Surface Area (TPSA) | 91.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 351.10416 Da |
| Heavy Atoms | 25 |
| Complexity | 519.0 |
| SMILES | C1CC2=C(C1)SC3=C2CNC(C4=CC=CN43)C5=CC=C(C=C5)[N+](=O)[O-] |
| InChIKey | YHEJZTDMNFIBAP-UHFFFAOYSA-N |
The XLogP value of 3.5 indicates that 4H,7H-Cyclopenta(4,5)thieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,8,9-tetrahydro-4-(4-nitrophenyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4H,7H-Cyclopenta(4,5)thieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,8,9-tetrahydro-4-(4-nitrophenyl)-. Following Lipinski's Rule of Five, 4H,7H-Cyclopenta(4,5)thieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,8,9-tetrahydro-4-(4-nitrophenyl)- has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of 4H,7H-Cyclopenta(4,5)thieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,8,9-tetrahydro-4-(4-nitrophenyl)- is 137052-88-1.
The molecular formula of 4H,7H-Cyclopenta(4,5)thieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,8,9-tetrahydro-4-(4-nitrophenyl)- is C19H17N3O2S.
The molecular weight of 4H,7H-Cyclopenta(4,5)thieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,8,9-tetrahydro-4-(4-nitrophenyl)- is 351.10416 g/mol.
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