(E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid
TL;DR: (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid (CAS 714227-11-9) is a chemical compound with molecular formula C20H21N3O4S and molecular weight 399.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoic acid
Also Known As: (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid, 2-[[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoic acid, 2-[[(Z)-[1-[2-(cyclohexen-1-yl)ethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoic acid, 2-[[1-[2-(cyclohexen-1-yl)ethyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]benzoic acid, 2-{[(E)-{1-[2-(cyclohex-1-en-1-yl)ethyl]-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene}methyl]amino}benzoic acid
| Molecular Formula | C20H21N3O4S |
|---|---|
| Molecular Weight | 399.13 g/mol |
| LogP | 3.95079 |
| Topological Polar Surface Area | 107.68 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 399.12527 |
| Heavy Atoms | 28 |
| Complexity | 1065.851 |
Chemical Identifiers
| CAS Number | 714227-11-9 |
|---|---|
| SMILES | C1CCC(=CC1)CCN2C(=C(C(=O)NC2=S)C=NC3=CC=CC=C3C(=O)O)O |
Product Overview
(E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid (CAS 714227-11-9), with molecular formula C20H21N3O4S and molecular weight 399.13 g/mol. IUPAC: 2-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoic acid.
Chemical Property Profile of (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid
Property Insights of (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid
The XLogP value of 3.95079 indicates that (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.68 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid. Following Lipinski's Rule of Five, (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid has 3 hydrogen bond donor(s) and 5 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 (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
The CAS number of (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid is 714227-11-9.
What is the molecular formula of (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
The molecular formula of (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid is C20H21N3O4S.
What is the molecular weight of (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
The molecular weight of (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid is 399.13 g/mol.
Where can I buy (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
You can request a quote for (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-2-(((1-(2-(cyclohex-1-en-1-yl)ethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.