ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
TL;DR: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 459153-81-2) is a chemical compound with molecular formula C22H21N5O2S and molecular weight 419.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, ethyl 6-amino-5,7,7-tricyano-8-[4-(methylsulfanyl)phenyl]-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate, (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(4-(methylthio)phenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(methylsulfanyl)phenyl]-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C22H21N5O2S |
|---|---|
| Molecular Weight | 419.14 g/mol |
| LogP | 3.29034 |
| Topological Polar Surface Area | 126.93 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 419.1416 |
| Heavy Atoms | 30 |
| Complexity | 1025.2618 |
Chemical Identifiers
| CAS Number | 459153-81-2 |
|---|---|
| SMILES | CCOC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)SC |
Product Overview
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 459153-81-2), with molecular formula C22H21N5O2S and molecular weight 419.14 g/mol. IUPAC: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Property Insights of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
The XLogP value of 3.29034 indicates that ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.93 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate. Following Lipinski's Rule of Five, ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has 1 hydrogen bond donor(s) and 7 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 ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The CAS number of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 459153-81-2.
What is the molecular formula of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular formula of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is C22H21N5O2S.
What is the molecular weight of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular weight of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 419.14 g/mol.
Where can I buy ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
You can request a quote for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-methylsulfanylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.