IFLab1_000829
TL;DR: IFLab1_000829 (CAS 277756-63-5) is a chemical compound with molecular formula C22H21N3O3S2 and molecular weight 439.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[3-cyano-6-methyl-5-[(2-methylphenyl)carbamoyl]-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
Also Known As: IFLab1_000829, AB00080621-01, AB00080621-02, F0291-0107, METHYL 2-({3-CYANO-6-METHYL-5-[(2-METHYLPHENYL)CARBAMOYL]-4-(THIOPHEN-2-YL)-1,4-DIHYDROPYRIDIN-2-YL}SULFANYL)ACETATE
| Molecular Formula | C22H21N3O3S2 |
|---|---|
| Molecular Weight | 439.10 g/mol |
| LogP | 4.2974 |
| Topological Polar Surface Area | 91.22 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 439.10245 |
| Heavy Atoms | 30 |
| Complexity | 1065.547 |
Chemical Identifiers
| CAS Number | 277756-63-5 |
|---|---|
| SMILES | CC1=CC=CC=C1NC(=O)C2=C(NC(=C(C2C3=CC=CS3)C#N)SCC(=O)OC)C |
Product Overview
IFLab1_000829 (CAS 277756-63-5), with molecular formula C22H21N3O3S2 and molecular weight 439.10 g/mol. IUPAC: methyl 2-[[3-cyano-6-methyl-5-[(2-methylphenyl)carbamoyl]-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate.
Chemical Property Profile of IFLab1_000829
Property Insights of IFLab1_000829
The XLogP value of 4.2974 indicates that IFLab1_000829 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.22 Ų falls within the moderate polarity range, balancing permeability and solubility for IFLab1_000829. Following Lipinski's Rule of Five, IFLab1_000829 has 2 hydrogen bond donor(s) and 7 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 IFLab1_000829?
The CAS number of IFLab1_000829 is 277756-63-5.
What is the molecular formula of IFLab1_000829?
The molecular formula of IFLab1_000829 is C22H21N3O3S2.
What is the molecular weight of IFLab1_000829?
The molecular weight of IFLab1_000829 is 439.10 g/mol.
Where can I buy IFLab1_000829?
You can request a quote for IFLab1_000829 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IFLab1_000829?
Yes, KEHONG BIO provides custom synthesis services for IFLab1_000829 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.