6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
TL;DR: 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS 438532-35-5) is a chemical compound with molecular formula C17H18N2O2S and molecular weight 314.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-tert-butyl-2-(2,5-dioxopyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Also Known As: 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, AN-919/15183007, 6-tert-butyl-2-(2,5-dioxopyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, 6-(Tert-butyl)-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile, benzo[b]thiophene-3-carbonitrile, 2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-
| Molecular Formula | C17H18N2O2S |
|---|---|
| Molecular Weight | 314.11 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 89.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 314.1089 |
| Heavy Atoms | 22 |
| Complexity | 565.0 |
Chemical Identifiers
| CAS Number | 438532-35-5 |
|---|---|
| SMILES | CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)N3C(=O)C=CC3=O |
| InChIKey | ZLPOWERLRCXKMS-UHFFFAOYSA-N |
Product Overview
6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS 438532-35-5), with molecular formula C17H18N2O2S and molecular weight 314.11 g/mol. IUPAC: 6-tert-butyl-2-(2,5-dioxopyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
Chemical Property Profile of 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Property Insights of 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
The XLogP value of 3.6 indicates that 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-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 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. Following Lipinski's Rule of Five, 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-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 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The CAS number of 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is 438532-35-5.
What is the molecular formula of 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular formula of 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C17H18N2O2S.
What is the molecular weight of 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular weight of 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is 314.11 g/mol.
Where can I buy 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
You can request a quote for 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-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 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.