ChemDiv1_013797
TL;DR: ChemDiv1_013797 (CAS 450371-80-9) is a chemical compound with molecular formula C25H22N4O6S2 and molecular weight 538.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
Also Known As: ChemDiv1_013797, VU0488829-1, F0913-4113, 3-(benzo[d][1,3]dioxol-5-ylmethyl)-4-oxo-N-(4-sulfamoylphenethyl)-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide, 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
| Molecular Formula | C25H22N4O6S2 |
|---|---|
| Molecular Weight | 538.10 g/mol |
| LogP | 2.45599 |
| Topological Polar Surface Area | 145.51 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 538.0981 |
| Heavy Atoms | 37 |
| Complexity | 1744.286 |
Chemical Identifiers
| CAS Number | 450371-80-9 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CN3C(=O)C4=C(C=C(C=C4)C(=O)NCCC5=CC=C(C=C5)S(=O)(=O)N)NC3=S |
Product Overview
ChemDiv1_013797 (CAS 450371-80-9), with molecular formula C25H22N4O6S2 and molecular weight 538.10 g/mol. IUPAC: 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
Chemical Property Profile of ChemDiv1_013797
Property Insights of ChemDiv1_013797
The XLogP value of 2.45599 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_013797. The TPSA of 145.51 Ų indicates high polarity, suggesting ChemDiv1_013797 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ChemDiv1_013797 has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_013797?
The CAS number of ChemDiv1_013797 is 450371-80-9.
What is the molecular formula of ChemDiv1_013797?
The molecular formula of ChemDiv1_013797 is C25H22N4O6S2.
What is the molecular weight of ChemDiv1_013797?
The molecular weight of ChemDiv1_013797 is 538.10 g/mol.
Where can I buy ChemDiv1_013797?
You can request a quote for ChemDiv1_013797 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_013797?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_013797 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.