ChemDiv3_001801
TL;DR: ChemDiv3_001801 (CAS 59898-70-3) is a chemical compound with molecular formula C18H18N2OS2 and molecular weight 342.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-benzyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
Also Known As: ChemDiv3_001801, IDI1_020767, 3-benzyl-2-thioxo-1,2,3,5,6,7,8,9-octahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one, AJ-292/15365005, BRD-K40540501-001-01-4
| Molecular Formula | C18H18N2OS2 |
|---|---|
| Molecular Weight | 342.09 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 92.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 342.08606 |
| Heavy Atoms | 23 |
| Complexity | 478.0 |
Chemical Identifiers
| CAS Number | 59898-70-3 |
|---|---|
| SMILES | C1CCC2=C(CC1)SC3=C2C(=O)N(C(=S)N3)CC4=CC=CC=C4 |
| InChIKey | HBAIXEBNGLFMGN-UHFFFAOYSA-N |
Product Overview
ChemDiv3_001801 (CAS 59898-70-3), with molecular formula C18H18N2OS2 and molecular weight 342.09 g/mol. IUPAC: 4-benzyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one.
Chemical Property Profile of ChemDiv3_001801
Property Insights of ChemDiv3_001801
The XLogP value of 4.5 indicates that ChemDiv3_001801 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.7 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_001801. Following Lipinski's Rule of Five, ChemDiv3_001801 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_001801?
The CAS number of ChemDiv3_001801 is 59898-70-3.
What is the molecular formula of ChemDiv3_001801?
The molecular formula of ChemDiv3_001801 is C18H18N2OS2.
What is the molecular weight of ChemDiv3_001801?
The molecular weight of ChemDiv3_001801 is 342.09 g/mol.
Where can I buy ChemDiv3_001801?
You can request a quote for ChemDiv3_001801 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_001801?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_001801 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.