ChemDiv2_005831
TL;DR: ChemDiv2_005831 (CAS 687592-01-4) is a chemical compound with molecular formula C27H22FN3O4S and molecular weight 503.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
Also Known As: ChemDiv2_005831, IDI1_004546, ethyl 5-cyano-6-((2-((4-fluorophenyl)amino)-2-oxoethyl)thio)-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate, ETHYL 5-CYANO-6-({[(4-FLUOROPHENYL)CARBAMOYL]METHYL}SULFANYL)-4-(FURAN-2-YL)-2-PHENYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE, ethyl 5-cyano-6-({2-[(4-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
| Molecular Formula | C27H22FN3O4S |
|---|---|
| Molecular Weight | 503.13 g/mol |
| LogP | 5.18698 |
| Topological Polar Surface Area | 104.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 503.1315 |
| Heavy Atoms | 36 |
| Complexity | 1343.9154 |
Chemical Identifiers
| CAS Number | 687592-01-4 |
|---|---|
| SMILES | CCOC(=O)C1=C(NC(=C(C1C2=CC=CO2)C#N)SCC(=O)NC3=CC=C(C=C3)F)C4=CC=CC=C4 |
Product Overview
ChemDiv2_005831 (CAS 687592-01-4), with molecular formula C27H22FN3O4S and molecular weight 503.13 g/mol. IUPAC: ethyl 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.
Chemical Property Profile of ChemDiv2_005831
Property Insights of ChemDiv2_005831
The XLogP value of 5.18698 indicates that ChemDiv2_005831 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 104.36 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_005831. Following Lipinski's Rule of Five, ChemDiv2_005831 has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv2_005831?
The CAS number of ChemDiv2_005831 is 687592-01-4.
What is the molecular formula of ChemDiv2_005831?
The molecular formula of ChemDiv2_005831 is C27H22FN3O4S.
What is the molecular weight of ChemDiv2_005831?
The molecular weight of ChemDiv2_005831 is 503.13 g/mol.
Where can I buy ChemDiv2_005831?
You can request a quote for ChemDiv2_005831 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_005831?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_005831 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.