1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone
TL;DR: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone (CAS 879465-20-0) is a chemical compound with molecular formula C20H19N3O5S2 and molecular weight 445.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
Also Known As: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone, 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone, 1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-((6-nitrobenzo[d]thiazol-2-yl)thio)ethanone, 1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
| Molecular Formula | C20H19N3O5S2 |
|---|---|
| Molecular Weight | 445.08 g/mol |
| LogP | 3.8987 |
| Topological Polar Surface Area | 94.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 445.0766 |
| Heavy Atoms | 30 |
| Complexity | 1131.0726 |
Chemical Identifiers
| CAS Number | 879465-20-0 |
|---|---|
| SMILES | COC1=C(C=C2CN(CCC2=C1)C(=O)CSC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-])OC |
Product Overview
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone (CAS 879465-20-0), with molecular formula C20H19N3O5S2 and molecular weight 445.08 g/mol. IUPAC: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.
Chemical Property Profile of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone
Property Insights of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone
The XLogP value of 3.8987 indicates that 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone. Following Lipinski's Rule of Five, 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone has 0 hydrogen bond donor(s) and 8 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 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone?
The CAS number of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone is 879465-20-0.
What is the molecular formula of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone?
The molecular formula of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone is C20H19N3O5S2.
What is the molecular weight of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone?
The molecular weight of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone is 445.08 g/mol.
Where can I buy 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone?
You can request a quote for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone?
Yes, KEHONG BIO provides custom synthesis services for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-nitrobenzothiazol-2-yl)sulfanyl-ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.