![methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate structure](/static/products/4942/494218-92-7.webp)
methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 494218-92-7) is a chemical compound with molecular formula C22H21BrN4O3S2 and molecular weight 532.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]phenyl}carbonyl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-(3-(4-((4-bromo-1H-pyrazol-1-yl)methyl)benzoyl)thioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
| Molecular Formula | C22H21BrN4O3S2 |
|---|---|
| Molecular Weight | 532.02 g/mol |
| LogP | 4.5476 |
| Topological Polar Surface Area | 85.25 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 532.02386 |
| Heavy Atoms | 32 |
| Complexity | 1170.5569 |
Chemical Identifiers
| CAS Number | 494218-92-7 |
|---|---|
| SMILES | COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=C(C=C3)CN4C=C(C=N4)Br |
Product Overview
methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 494218-92-7), with molecular formula C22H21BrN4O3S2 and molecular weight 532.02 g/mol. IUPAC: methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 4.5476 indicates that methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-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 85.25 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has 2 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-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 494218-92-7.
What is the molecular formula of methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C22H21BrN4O3S2.
What is the molecular weight of methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 532.02 g/mol.
Where can I buy methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-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-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.