![2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile structure](/static/products/4048/404852-95-5.webp)
2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
TL;DR: 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS 404852-95-5) is a chemical compound with molecular formula C25H22ClN3OS3 and molecular weight 511.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Also Known As: 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, 2-({(4-chlorophenyl)[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, 2-(((4-chlorophenyl)((6-ethoxybenzo[d]thiazol-2-yl)thio)methyl)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile, 2-({(4-CHLOROPHENYL)[(6-ETHOXY-1,3-BENZOTHIAZOL-2-YL)SULFANYL]METHYL}AMINO)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-3-YL CYANIDE
| Molecular Formula | C25H22ClN3OS3 |
|---|---|
| Molecular Weight | 511.06 g/mol |
| LogP | 8.06338 |
| Topological Polar Surface Area | 57.94 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 511.06134 |
| Heavy Atoms | 33 |
| Complexity | 1323.4144 |
Chemical Identifiers
| CAS Number | 404852-95-5 |
|---|---|
| SMILES | CCOC1=CC2=C(C=C1)N=C(S2)SC(C3=CC=C(C=C3)Cl)NC4=C(C5=C(S4)CCCC5)C#N |
Product Overview
2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS 404852-95-5), with molecular formula C25H22ClN3OS3 and molecular weight 511.06 g/mol. IUPAC: 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
Chemical Property Profile of 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Property Insights of 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
The XLogP value of 8.06338 indicates that 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.94 Ų, 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has 1 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 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The CAS number of 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is 404852-95-5.
What is the molecular formula of 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular formula of 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C25H22ClN3OS3.
What is the molecular weight of 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular weight of 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is 511.06 g/mol.
Where can I buy 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
You can request a quote for 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-[[(4-chlorophenyl)-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.