BAS 02138563
TL;DR: BAS 02138563 (CAS 333313-72-7) is a chemical compound with molecular formula C27H26N6OS2 and molecular weight 514.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Also Known As: BAS 02138563, N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-2-((4-phenyl-5-((p-tolylamino)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide, N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-(5-{[(4-methylphenyl)am ino]methyl}-4-phenyl(1,2,4-triazol-3-ylthio))acetamide, N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide, N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-[4-phenyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
| Molecular Formula | C27H26N6OS2 |
|---|---|
| Molecular Weight | 514.16 g/mol |
| LogP | 5.7306 |
| Topological Polar Surface Area | 95.63 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 514.16095 |
| Heavy Atoms | 36 |
| Complexity | 1402.7893 |
Chemical Identifiers
| CAS Number | 333313-72-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C5=C(S4)CCCC5)C#N |
Product Overview
BAS 02138563 (CAS 333313-72-7), with molecular formula C27H26N6OS2 and molecular weight 514.16 g/mol. IUPAC: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
Chemical Property Profile of BAS 02138563
Property Insights of BAS 02138563
The XLogP value of 5.7306 indicates that BAS 02138563 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.63 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 02138563. Following Lipinski's Rule of Five, BAS 02138563 has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 02138563?
The CAS number of BAS 02138563 is 333313-72-7.
What is the molecular formula of BAS 02138563?
The molecular formula of BAS 02138563 is C27H26N6OS2.
What is the molecular weight of BAS 02138563?
The molecular weight of BAS 02138563 is 514.16 g/mol.
Where can I buy BAS 02138563?
You can request a quote for BAS 02138563 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 02138563?
Yes, KEHONG BIO provides custom synthesis services for BAS 02138563 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.