![methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate structure](/static/products/5444/544414-48-4.webp)
methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
TL;DR: methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CAS 544414-48-4) is a chemical compound with molecular formula C22H20Cl2N2O4S and molecular weight 478.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Also Known As: methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, methyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, methyl 2-(3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, methyl 2-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonylamino}-4,5,6,7 ,8-pentahydrocyclohepta[2,1-b]thiophene-3-carboxylate
| Molecular Formula | C22H20Cl2N2O4S |
|---|---|
| Molecular Weight | 478.05 g/mol |
| LogP | 6.32612 |
| Topological Polar Surface Area | 81.43 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 478.0521 |
| Heavy Atoms | 31 |
| Complexity | 1148.4652 |
Chemical Identifiers
| CAS Number | 544414-48-4 |
|---|---|
| SMILES | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3=C(C4=C(S3)CCCCC4)C(=O)OC |
Product Overview
methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CAS 544414-48-4), with molecular formula C22H20Cl2N2O4S and molecular weight 478.05 g/mol. IUPAC: methyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
Chemical Property Profile of methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Property Insights of methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
The XLogP value of 6.32612 indicates that methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.43 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The CAS number of methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is 544414-48-4.
What is the molecular formula of methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The molecular formula of methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is C22H20Cl2N2O4S.
What is the molecular weight of methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The molecular weight of methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is 478.05 g/mol.
Where can I buy methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
You can request a quote for methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.