AO-081/14336041
TL;DR: AO-081/14336041 (CAS 340228-90-2) is a chemical compound with molecular formula C26H21ClN4O2S2 and molecular weight 520.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Also Known As: AO-081/14336041, 2-(3-{[1-(4-chlorophenyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, 2-(3-{(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, 2-[3-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, (E)-2-(3-((1-(4-chlorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
| Molecular Formula | C26H21ClN4O2S2 |
|---|---|
| Molecular Weight | 520.08 g/mol |
| LogP | 5.39082 |
| Topological Polar Surface Area | 78.13 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 520.07947 |
| Heavy Atoms | 35 |
| Complexity | 1474.2252 |
Chemical Identifiers
| CAS Number | 340228-90-2 |
|---|---|
| SMILES | CC1=CC(=C(N1C2=C(C3=C(S2)CCCC3)C#N)C)/C=C/4\C(=O)NC(=S)N(C4=O)C5=CC=C(C=C5)Cl |
Product Overview
AO-081/14336041 (CAS 340228-90-2), with molecular formula C26H21ClN4O2S2 and molecular weight 520.08 g/mol. IUPAC: 2-[3-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
Chemical Property Profile of AO-081/14336041
Property Insights of AO-081/14336041
The XLogP value of 5.39082 indicates that AO-081/14336041 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.13 Ų falls within the moderate polarity range, balancing permeability and solubility for AO-081/14336041. Following Lipinski's Rule of Five, AO-081/14336041 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of AO-081/14336041?
The CAS number of AO-081/14336041 is 340228-90-2.
What is the molecular formula of AO-081/14336041?
The molecular formula of AO-081/14336041 is C26H21ClN4O2S2.
What is the molecular weight of AO-081/14336041?
The molecular weight of AO-081/14336041 is 520.08 g/mol.
Where can I buy AO-081/14336041?
You can request a quote for AO-081/14336041 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AO-081/14336041?
Yes, KEHONG BIO provides custom synthesis services for AO-081/14336041 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.