BAS 00540042
TL;DR: BAS 00540042 (CAS 5576-25-0) is a chemical compound with molecular formula C17H14ClN3O3S and molecular weight 375.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide
Also Known As: BAS 00540042, 2-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide, 2-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-4-nitrobenzamide, (2-chloro-4-nitrophenyl)-N-(3-cyano-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophe n-2-yl))carboxamide
| Molecular Formula | C17H14ClN3O3S |
|---|---|
| Molecular Weight | 375.04 g/mol |
| LogP | 4.55848 |
| Topological Polar Surface Area | 96.03 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 375.04443 |
| Heavy Atoms | 25 |
| Complexity | 916.5924 |
Chemical Identifiers
| CAS Number | 5576-25-0 |
|---|---|
| SMILES | CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl |
Product Overview
BAS 00540042 (CAS 5576-25-0), with molecular formula C17H14ClN3O3S and molecular weight 375.04 g/mol. IUPAC: 2-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-nitrobenzamide.
Chemical Property Profile of BAS 00540042
Property Insights of BAS 00540042
The XLogP value of 4.55848 indicates that BAS 00540042 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.03 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00540042. Following Lipinski's Rule of Five, BAS 00540042 has 1 hydrogen bond donor(s) and 5 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 BAS 00540042?
The CAS number of BAS 00540042 is 5576-25-0.
What is the molecular formula of BAS 00540042?
The molecular formula of BAS 00540042 is C17H14ClN3O3S.
What is the molecular weight of BAS 00540042?
The molecular weight of BAS 00540042 is 375.04 g/mol.
Where can I buy BAS 00540042?
You can request a quote for BAS 00540042 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00540042?
Yes, KEHONG BIO provides custom synthesis services for BAS 00540042 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.