(8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
TL;DR: (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile (CAS 305383-92-0) is a chemical compound with molecular formula C17H14N6O2S and molecular weight 366.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
Also Known As: (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile, (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
| Molecular Formula | C17H14N6O2S |
|---|---|
| Molecular Weight | 366.09 g/mol |
| LogP | 2.01144 |
| Topological Polar Surface Area | 143.77 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Exact Mass | 366.0899 |
| Heavy Atoms | 26 |
| Complexity | 956.6015 |
Chemical Identifiers
| CAS Number | 305383-92-0 |
|---|---|
| SMILES | CN1CC=C2[C@@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(S3)[N+](=O)[O-] |
Product Overview
(8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile (CAS 305383-92-0), with molecular formula C17H14N6O2S and molecular weight 366.09 g/mol. IUPAC: (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
Chemical Property Profile of (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
Property Insights of (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
The XLogP value of 2.01144 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile. The TPSA of 143.77 Ų indicates high polarity, suggesting (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile has 1 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 (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The CAS number of (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is 305383-92-0.
What is the molecular formula of (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The molecular formula of (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is C17H14N6O2S.
What is the molecular weight of (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The molecular weight of (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is 366.09 g/mol.
Where can I buy (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
You can request a quote for (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for (8S,8aS)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.