![methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate structure](/static/products/7019/701925-81-7.webp)
methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
TL;DR: methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CAS 701925-81-7) is a chemical compound with molecular formula C18H27N3O4S3 and molecular weight 445.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Also Known As: methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate, methyl 2-({[4-(methylsulfonyl)piperazinyl]thioxomethyl}amino)-4,5,6,7,8,9-hexa hydrocycloocta[2,1-b]thiophene-3-carboxylate, methyl 2-(4-(methylsulfonyl)piperazine-1-carbothioamido)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate, methyl 2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
| Molecular Formula | C18H27N3O4S3 |
|---|---|
| Molecular Weight | 445.12 g/mol |
| LogP | 2.4677 |
| Topological Polar Surface Area | 78.95 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 445.11636 |
| Heavy Atoms | 28 |
| Complexity | 842.50244 |
Chemical Identifiers
| CAS Number | 701925-81-7 |
|---|---|
| SMILES | COC(=O)C1=C(SC2=C1CCCCCC2)NC(=S)N3CCN(CC3)S(=O)(=O)C |
Product Overview
methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CAS 701925-81-7), with molecular formula C18H27N3O4S3 and molecular weight 445.12 g/mol. IUPAC: methyl 2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
Chemical Property Profile of methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Property Insights of methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
The XLogP value of 2.4677 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate. The TPSA of 78.95 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has 1 hydrogen bond donor(s) and 6 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-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The CAS number of methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is 701925-81-7.
What is the molecular formula of methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The molecular formula of methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is C18H27N3O4S3.
What is the molecular weight of methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The molecular weight of methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is 445.12 g/mol.
Where can I buy methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
You can request a quote for methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[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-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({[4-(methylsulfonyl)piperazin-1-yl]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.