C21H23ClN2O3S3
TL;DR: C21H23ClN2O3S3 (CAS 577698-12-5) is a chemical compound with molecular formula C21H23ClN2O3S3 and molecular weight 482.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(2-chloro-5-methylsulfanylbenzoyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Also Known As: A3256/0138370, methyl 2-(3-(2-chloro-5-(methylthio)benzoyl)thioureido)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate, METHYL 2-[({[2-CHLORO-5-(METHYLSULFANYL)BENZOYL]AMINO}CARBOTHIOYL)AMINO]-4,5,6,7,8,9-HEXAHYDROCYCLOOCTA[B]THIOPHENE-3-CARBOXYLATE, methyl 2-[({[2-chloro-5-(methylsulfanyl)phenyl]carbonyl}carbamothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate, methyl 2-[(2-chloro-5-methylsulfanylbenzoyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
| Molecular Formula | C21H23ClN2O3S3 |
|---|---|
| Molecular Weight | 482.06 g/mol |
| LogP | 5.6958 |
| Topological Polar Surface Area | 67.43 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 482.05594 |
| Heavy Atoms | 30 |
| Complexity | 974.6465 |
Chemical Identifiers
| CAS Number | 577698-12-5 |
|---|---|
| SMILES | COC(=O)C1=C(SC2=C1CCCCCC2)NC(=S)NC(=O)C3=C(C=CC(=C3)SC)Cl |
Product Overview
C21H23ClN2O3S3 (CAS 577698-12-5), with molecular formula C21H23ClN2O3S3 and molecular weight 482.06 g/mol. IUPAC: methyl 2-[(2-chloro-5-methylsulfanylbenzoyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
Chemical Property Profile of C21H23ClN2O3S3
Property Insights of C21H23ClN2O3S3
The XLogP value of 5.6958 indicates that C21H23ClN2O3S3 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.43 Ų falls within the moderate polarity range, balancing permeability and solubility for C21H23ClN2O3S3. Following Lipinski's Rule of Five, C21H23ClN2O3S3 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 C21H23ClN2O3S3?
The CAS number of C21H23ClN2O3S3 is 577698-12-5.
What is the molecular formula of C21H23ClN2O3S3?
The molecular formula of C21H23ClN2O3S3 is C21H23ClN2O3S3.
What is the molecular weight of C21H23ClN2O3S3?
The molecular weight of C21H23ClN2O3S3 is 482.06 g/mol.
Where can I buy C21H23ClN2O3S3?
You can request a quote for C21H23ClN2O3S3 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H23ClN2O3S3?
Yes, KEHONG BIO provides custom synthesis services for C21H23ClN2O3S3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.