ChemDiv3_004731
TL;DR: ChemDiv3_004731 (CAS 586985-11-7) is a chemical compound with molecular formula C22H20N4OS and molecular weight 388.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
12-benzyl-9,9-dimethyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one
Also Known As: ChemDiv3_004731, IDI1_022641, 4-benzyl-6,6-dimethyl-1-sulfanyl-6,7-dihydrobenzo[h][1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, AJ-292/41601824, 12-benzyl-9,9-dimethyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one
| Molecular Formula | C22H20N4OS |
|---|---|
| Molecular Weight | 388.14 g/mol |
| LogP | 4.10259 |
| Topological Polar Surface Area | 55.09 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 388.13577 |
| Heavy Atoms | 28 |
| Complexity | 1328.4034 |
Chemical Identifiers
| CAS Number | 586985-11-7 |
|---|---|
| SMILES | CC1(CC2=CC=CC=C2C3=C1C(=O)N(C4=NNC(=S)N34)CC5=CC=CC=C5)C |
Product Overview
ChemDiv3_004731 (CAS 586985-11-7), with molecular formula C22H20N4OS and molecular weight 388.14 g/mol. IUPAC: 12-benzyl-9,9-dimethyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one.
Chemical Property Profile of ChemDiv3_004731
Property Insights of ChemDiv3_004731
The XLogP value of 4.10259 indicates that ChemDiv3_004731 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.09 Ų, ChemDiv3_004731 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv3_004731 has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv3_004731?
The CAS number of ChemDiv3_004731 is 586985-11-7.
What is the molecular formula of ChemDiv3_004731?
The molecular formula of ChemDiv3_004731 is C22H20N4OS.
What is the molecular weight of ChemDiv3_004731?
The molecular weight of ChemDiv3_004731 is 388.14 g/mol.
Where can I buy ChemDiv3_004731?
You can request a quote for ChemDiv3_004731 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_004731?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_004731 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.