![5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline structure](/static/products/400/400786-23-4.png)
5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
TL;DR: 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (CAS 400786-23-4) is a chemical compound with molecular formula C22H21N3O3S and molecular weight 407.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[3-(1H-benzimidazol-2-ylsulfanyl)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
Also Known As: 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline, 5-[3-(1H-benzimidazol-2-ylsulfanyl)prop-1-yn-1-yl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline, 5-[3-(1H-benzimidazol-2-ylsulfanyl)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
| Molecular Formula | C22H21N3O3S |
|---|---|
| Molecular Weight | 407.13 g/mol |
| LogP | 3.6249 |
| Topological Polar Surface Area | 59.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 407.13037 |
| Heavy Atoms | 29 |
| Complexity | 1098.5134 |
Chemical Identifiers
| CAS Number | 400786-23-4 |
|---|---|
| SMILES | CN1CCC2=CC3=C(C(=C2C1C#CCSC4=NC5=CC=CC=C5N4)OC)OCO3 |
Product Overview
5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (CAS 400786-23-4), with molecular formula C22H21N3O3S and molecular weight 407.13 g/mol. IUPAC: 5-[3-(1H-benzimidazol-2-ylsulfanyl)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
Chemical Property Profile of 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
Property Insights of 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
The XLogP value of 3.6249 indicates that 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.61 Ų, 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline has 1 hydrogen bond donor(s) and 6 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 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The CAS number of 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is 400786-23-4.
What is the molecular formula of 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The molecular formula of 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is C22H21N3O3S.
What is the molecular weight of 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The molecular weight of 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is 407.13 g/mol.
Where can I buy 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
You can request a quote for 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
Yes, KEHONG BIO provides custom synthesis services for 5-(3-((1H-benzo[d]imidazol-2-yl)thio)prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.