2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
TL;DR: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS 142994-80-7) is a chemical compound with molecular formula C17H12N2O2S and molecular weight 308.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-dioxoisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Also Known As: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, 2-(1,3-Dioxoisoindolin-2-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile, BAS 00852125, 2-(1,3-dioxoisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
| Molecular Formula | C17H12N2O2S |
|---|---|
| Molecular Weight | 308.06 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 89.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 308.06195 |
| Heavy Atoms | 22 |
| Complexity | 530.0 |
Chemical Identifiers
| CAS Number | 142994-80-7 |
|---|---|
| SMILES | C1CCC2=C(C1)C(=C(S2)N3C(=O)C4=CC=CC=C4C3=O)C#N |
| InChIKey | XWGXYAWQMGAWEV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS 142994-80-7), with molecular formula C17H12N2O2S and molecular weight 308.06 g/mol. IUPAC: 2-(1,3-dioxoisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
Chemical Property Profile of 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Property Insights of 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
The XLogP value of 3.4 indicates that 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-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 89.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. Following Lipinski's Rule of Five, 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has 0 hydrogen bond donor(s) and 4 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-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The CAS number of 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is 142994-80-7.
What is the molecular formula of 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular formula of 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C17H12N2O2S.
What is the molecular weight of 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular weight of 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is 308.06 g/mol.
Where can I buy 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
You can request a quote for 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-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-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.