A2561/0109118
TL;DR: A2561/0109118 (CAS 447430-08-2) is a chemical compound with molecular formula C16H18F3N3O3S and molecular weight 389.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-acetamido-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
Also Known As: A2561/0109118, methyl 2-(acetylamino)-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-3,3,3-trifluoropropanoate, methyl 2-(acetylamino)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoroalaninate, methyl 2-acetamido-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate, methyl 2-(acetylamino)-2-[(3-cyano-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen -2-yl))amino]-3,3,3-trifluoropropanoate
| Molecular Formula | C16H18F3N3O3S |
|---|---|
| Molecular Weight | 389.10 g/mol |
| LogP | 2.72418 |
| Topological Polar Surface Area | 91.22 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 389.1021 |
| Heavy Atoms | 26 |
| Complexity | 769.26025 |
Chemical Identifiers
| CAS Number | 447430-08-2 |
|---|---|
| SMILES | CC1CCC2=C(C1)SC(=C2C#N)NC(C(=O)OC)(C(F)(F)F)NC(=O)C |
Product Overview
A2561/0109118 (CAS 447430-08-2), with molecular formula C16H18F3N3O3S and molecular weight 389.10 g/mol. IUPAC: methyl 2-acetamido-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate.
Chemical Property Profile of A2561/0109118
Property Insights of A2561/0109118
The XLogP value of 2.72418 suggests moderate lipophilicity, balancing water solubility and membrane permeability for A2561/0109118. The TPSA of 91.22 Ų falls within the moderate polarity range, balancing permeability and solubility for A2561/0109118. Following Lipinski's Rule of Five, A2561/0109118 has 2 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 A2561/0109118?
The CAS number of A2561/0109118 is 447430-08-2.
What is the molecular formula of A2561/0109118?
The molecular formula of A2561/0109118 is C16H18F3N3O3S.
What is the molecular weight of A2561/0109118?
The molecular weight of A2561/0109118 is 389.10 g/mol.
Where can I buy A2561/0109118?
You can request a quote for A2561/0109118 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A2561/0109118?
Yes, KEHONG BIO provides custom synthesis services for A2561/0109118 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.