C21H22BrN3O2S2
TL;DR: C21H22BrN3O2S2 (CAS 488094-71-9) is a chemical compound with molecular formula C21H22BrN3O2S2 and molecular weight 491.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(4-bromophenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide
Also Known As: N-(4-bromophenyl)-2-[(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide, AQ-088/41136734, N-(4-bromophenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide, N-(4-bromophenyl)-2-((3-methyl-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)butanamide
| Molecular Formula | C21H22BrN3O2S2 |
|---|---|
| Molecular Weight | 491.03 g/mol |
| LogP | 5.1457 |
| Topological Polar Surface Area | 63.99 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 491.0337 |
| Heavy Atoms | 29 |
| Complexity | 1121.642 |
Chemical Identifiers
| CAS Number | 488094-71-9 |
|---|---|
| SMILES | CCC(C(=O)NC1=CC=C(C=C1)Br)SC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C |
Product Overview
C21H22BrN3O2S2 (CAS 488094-71-9), with molecular formula C21H22BrN3O2S2 and molecular weight 491.03 g/mol. IUPAC: N-(4-bromophenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide.
Chemical Property Profile of C21H22BrN3O2S2
Property Insights of C21H22BrN3O2S2
The XLogP value of 5.1457 indicates that C21H22BrN3O2S2 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.99 Ų falls within the moderate polarity range, balancing permeability and solubility for C21H22BrN3O2S2. Following Lipinski's Rule of Five, C21H22BrN3O2S2 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C21H22BrN3O2S2?
The CAS number of C21H22BrN3O2S2 is 488094-71-9.
What is the molecular formula of C21H22BrN3O2S2?
The molecular formula of C21H22BrN3O2S2 is C21H22BrN3O2S2.
What is the molecular weight of C21H22BrN3O2S2?
The molecular weight of C21H22BrN3O2S2 is 491.03 g/mol.
Where can I buy C21H22BrN3O2S2?
You can request a quote for C21H22BrN3O2S2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H22BrN3O2S2?
Yes, KEHONG BIO provides custom synthesis services for C21H22BrN3O2S2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.