![methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate structure](/static/products/799/799781-08-1.png)
methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 799781-08-1) is a chemical compound with molecular formula C22H21N3O4S2 and molecular weight 455.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-(3-(5-methyl-3-phenylisoxazole-4-carbonyl)thioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C22H21N3O4S2 |
|---|---|
| Molecular Weight | 455.10 g/mol |
| LogP | 4.50372 |
| Topological Polar Surface Area | 93.46 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 455.09735 |
| Heavy Atoms | 31 |
| Complexity | 1151.2201 |
Chemical Identifiers
| CAS Number | 799781-08-1 |
|---|---|
| SMILES | CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC(=S)NC3=C(C4=C(S3)CCCC4)C(=O)OC |
Product Overview
methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 799781-08-1), with molecular formula C22H21N3O4S2 and molecular weight 455.10 g/mol. IUPAC: methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 4.50372 indicates that methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.46 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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 methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 799781-08-1.
What is the molecular formula of methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C22H21N3O4S2.
What is the molecular weight of methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 455.10 g/mol.
Where can I buy methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-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-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.