A1814/0076729
TL;DR: A1814/0076729 (CAS 312290-80-5) is a chemical compound with molecular formula C27H26N4O5S and molecular weight 518.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[2-amino-3-cyano-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: A1814/0076729, ethyl 2-[2-amino-3-cyano-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-[2-amino-3-cyano-4-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-(2-amino-3-cyano-4-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydroquinolin-1(4H)-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, ETHYL 2-[2-AMINO-3-CYANO-4-(4-NITROPHENYL)-5-OXO-1,4,5,6,7,8-HEXAHYDROQUINOLIN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
| Molecular Formula | C27H26N4O5S |
|---|---|
| Molecular Weight | 518.16 g/mol |
| LogP | 5.01658 |
| Topological Polar Surface Area | 139.56 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 518.1624 |
| Heavy Atoms | 37 |
| Complexity | 1413.3569 |
Chemical Identifiers
| CAS Number | 312290-80-5 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)N3C4=C(C(C(=C3N)C#N)C5=CC=C(C=C5)[N+](=O)[O-])C(=O)CCC4 |
Product Overview
A1814/0076729 (CAS 312290-80-5), with molecular formula C27H26N4O5S and molecular weight 518.16 g/mol. IUPAC: ethyl 2-[2-amino-3-cyano-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of A1814/0076729
Property Insights of A1814/0076729
The XLogP value of 5.01658 indicates that A1814/0076729 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 139.56 Ų falls within the moderate polarity range, balancing permeability and solubility for A1814/0076729. Following Lipinski's Rule of Five, A1814/0076729 has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A1814/0076729?
The CAS number of A1814/0076729 is 312290-80-5.
What is the molecular formula of A1814/0076729?
The molecular formula of A1814/0076729 is C27H26N4O5S.
What is the molecular weight of A1814/0076729?
The molecular weight of A1814/0076729 is 518.16 g/mol.
Where can I buy A1814/0076729?
You can request a quote for A1814/0076729 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A1814/0076729?
Yes, KEHONG BIO provides custom synthesis services for A1814/0076729 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.