AN-648/41235453
TL;DR: AN-648/41235453 (CAS 486440-00-0) is a chemical compound with molecular formula C20H19N3O4S and molecular weight 397.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2,5-dimethyl-3-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid
Also Known As: AN-648/41235453, 3-{2,5-dimethyl-3-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-1H-pyrrol-1-yl}-2-methylbenzoic acid, (E)-3-(2,5-dimethyl-3-((1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)-2-methylbenzoic acid, 3-[2,5-dimethyl-3-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid, 3-{2,5-dimethyl-3-[(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-1H-pyrrol-1-yl}-2-methylbenzoic acid
| Molecular Formula | C20H19N3O4S |
|---|---|
| Molecular Weight | 397.11 g/mol |
| LogP | 2.35726 |
| Topological Polar Surface Area | 91.64 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 397.10962 |
| Heavy Atoms | 28 |
| Complexity | 1081.3602 |
Chemical Identifiers
| CAS Number | 486440-00-0 |
|---|---|
| SMILES | CC1=CC(=C(N1C2=CC=CC(=C2C)C(=O)O)C)/C=C/3\C(=O)NC(=S)N(C3=O)C |
Product Overview
AN-648/41235453 (CAS 486440-00-0), with molecular formula C20H19N3O4S and molecular weight 397.11 g/mol. IUPAC: 3-[2,5-dimethyl-3-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid.
Chemical Property Profile of AN-648/41235453
Property Insights of AN-648/41235453
The XLogP value of 2.35726 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AN-648/41235453. The TPSA of 91.64 Ų falls within the moderate polarity range, balancing permeability and solubility for AN-648/41235453. Following Lipinski's Rule of Five, AN-648/41235453 has 2 hydrogen bond donor(s) and 4 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 AN-648/41235453?
The CAS number of AN-648/41235453 is 486440-00-0.
What is the molecular formula of AN-648/41235453?
The molecular formula of AN-648/41235453 is C20H19N3O4S.
What is the molecular weight of AN-648/41235453?
The molecular weight of AN-648/41235453 is 397.11 g/mol.
Where can I buy AN-648/41235453?
You can request a quote for AN-648/41235453 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AN-648/41235453?
Yes, KEHONG BIO provides custom synthesis services for AN-648/41235453 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.