![methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate structure](/static/products/4942/494217-83-3.webp)
methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
TL;DR: methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (CAS 494217-83-3) is a chemical compound with molecular formula C23H31ClN4O3S2 and molecular weight 510.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
Also Known As: methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate, methyl 2-[({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate, methyl 2-[(4-chloro-2,5-dimethylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate, methyl 2-(3-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)thioureido)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
| Molecular Formula | C23H31ClN4O3S2 |
|---|---|
| Molecular Weight | 510.15 g/mol |
| LogP | 5.57622 |
| Topological Polar Surface Area | 85.25 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 510.15262 |
| Heavy Atoms | 33 |
| Complexity | 1031.5603 |
Chemical Identifiers
| CAS Number | 494217-83-3 |
|---|---|
| SMILES | CC1=NN(C(=C1Cl)C(=O)NC(=S)NC2=C(C3=C(S2)CCCCCCCCCC3)C(=O)OC)C |
Product Overview
methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (CAS 494217-83-3), with molecular formula C23H31ClN4O3S2 and molecular weight 510.15 g/mol. IUPAC: methyl 2-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate.
Chemical Property Profile of methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
Property Insights of methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
The XLogP value of 5.57622 indicates that methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-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-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-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-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The CAS number of methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is 494217-83-3.
What is the molecular formula of methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The molecular formula of methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is C23H31ClN4O3S2.
What is the molecular weight of methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The molecular weight of methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is 510.15 g/mol.
Where can I buy methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
You can request a quote for methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[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-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.