![2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile structure](/static/products/1005/1005053-62-2.webp)
2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
TL;DR: 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS 1005053-62-2) is a chemical compound with molecular formula C26H21N3O3S and molecular weight 455.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Also Known As: 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, AS-871/40975785, 2-{4,6-dioxo-2,3-diphenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, F1275-0044, 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
| Molecular Formula | C26H21N3O3S |
|---|---|
| Molecular Weight | 455.13 g/mol |
| LogP | 4.54968 |
| Topological Polar Surface Area | 73.64 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 455.13037 |
| Heavy Atoms | 33 |
| Complexity | 1281.361 |
Chemical Identifiers
| CAS Number | 1005053-62-2 |
|---|---|
| SMILES | C1CCC2=C(C1)C(=C(S2)N3C(=O)C4C(N(OC4C3=O)C5=CC=CC=C5)C6=CC=CC=C6)C#N |
Product Overview
2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS 1005053-62-2), with molecular formula C26H21N3O3S and molecular weight 455.13 g/mol. IUPAC: 2-(4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
Chemical Property Profile of 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Property Insights of 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
The XLogP value of 4.54968 indicates that 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.64 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. Following Lipinski's Rule of Five, 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has 0 hydrogen bond donor(s) and 6 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 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The CAS number of 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is 1005053-62-2.
What is the molecular formula of 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular formula of 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C26H21N3O3S.
What is the molecular weight of 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular weight of 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is 455.13 g/mol.
Where can I buy 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
You can request a quote for 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-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-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4,6-dioxo-2,3-diphenylhexahydro-5H-pyrrolo[3,4-d]isoxazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.