ChemDiv1_006045
TL;DR: ChemDiv1_006045 (CAS 351005-82-8) is a chemical compound with molecular formula C21H24N2O2S2 and molecular weight 400.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-tert-butyl-3-(4-methoxyphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Also Known As: ChemDiv1_006045, UPCMLD0ENAT5229430:001, BIM-0017953.P001, 11-tert-Butyl-4-(4-methoxyphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one, AE-848/15341032
| Molecular Formula | C21H24N2O2S2 |
|---|---|
| Molecular Weight | 400.13 g/mol |
| LogP | 5.26939 |
| Topological Polar Surface Area | 47.02 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 400.12793 |
| Heavy Atoms | 27 |
| Complexity | 1114.5099 |
Chemical Identifiers
| CAS Number | 351005-82-8 |
|---|---|
| SMILES | CC(C)(C)C1CCC2=C(C1)SC3=C2C(=O)N(C(=S)N3)C4=CC=C(C=C4)OC |
Product Overview
ChemDiv1_006045 (CAS 351005-82-8), with molecular formula C21H24N2O2S2 and molecular weight 400.13 g/mol. IUPAC: 7-tert-butyl-3-(4-methoxyphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
Chemical Property Profile of ChemDiv1_006045
Property Insights of ChemDiv1_006045
The XLogP value of 5.26939 indicates that ChemDiv1_006045 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.02 Ų, ChemDiv1_006045 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv1_006045 has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_006045?
The CAS number of ChemDiv1_006045 is 351005-82-8.
What is the molecular formula of ChemDiv1_006045?
The molecular formula of ChemDiv1_006045 is C21H24N2O2S2.
What is the molecular weight of ChemDiv1_006045?
The molecular weight of ChemDiv1_006045 is 400.13 g/mol.
Where can I buy ChemDiv1_006045?
You can request a quote for ChemDiv1_006045 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_006045?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_006045 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.