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-methoxyphenyl)- (CAS 137053-01-1) is a chemical compound with molecular formula C20H20N2OS and molecular weight 336.12964 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
7-(4-methoxyphenyl)-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-methoxyphenyl)-, 4-(4-Methoxyphenyl)-5,6,8,9-tetrahydro-4H,7H-cyclopenta[4,5]thieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine, 5,6-Dihydro-6-(4-methoxyphenyl)-2,3-propano-4H-pyrrolo[1,2-a]thieno[3,2-f][1,4]diazepine, 7-(4-methoxyphenyl)-16-thia-2,8-diazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene
| Molecular Formula | C20H20N2OS |
| Molecular Weight | 336.12964 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 336.12964 Da |
| Heavy Atoms | 24 |
| Complexity | 453.0 |
| SMILES | COC1=CC=C(C=C1)C2C3=CC=CN3C4=C(CN2)C5=C(S4)CCC5 |
| InChIKey | BTXCZNOCDQPAMQ-UHFFFAOYSA-N |
The XLogP value of 3.7 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-methoxyphenyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.4 Ų, 4H,7H-Cyclopenta(4,5)thieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,8,9-tetrahydro-4-(4-methoxyphenyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. 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-methoxyphenyl)- has 1 hydrogen bond donor(s) and 3 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-methoxyphenyl)- is 137053-01-1.
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-methoxyphenyl)- is C20H20N2OS.
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-methoxyphenyl)- is 336.12964 g/mol.
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