methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate
TL;DR: methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate (CAS 80066-96-2) is a chemical compound with molecular formula C14H11NO2S and molecular weight 257.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-pyrrol-1-yl-1-benzothiophene-2-carboxylate
Also Known As: methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate, 9921AE, Methyl 3-(1H-pyrrol-1-yl)benzo[b]thiophene-2-carboxylate, methyl 3-pyrrol-1-yl-1-benzothiophene-2-carboxylate, 11P-411S
| Molecular Formula | C14H11NO2S |
|---|---|
| Molecular Weight | 257.05 g/mol |
| LogP | 3.4786 |
| Topological Polar Surface Area | 31.23 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 257.05106 |
| Heavy Atoms | 18 |
| Complexity | 697.7386 |
Chemical Identifiers
| CAS Number | 80066-96-2 |
|---|---|
| SMILES | COC(=O)C1=C(C2=CC=CC=C2S1)N3C=CC=C3 |
Product Overview
methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate (CAS 80066-96-2), with molecular formula C14H11NO2S and molecular weight 257.05 g/mol. IUPAC: methyl 3-pyrrol-1-yl-1-benzothiophene-2-carboxylate.
Chemical Property Profile of methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate
Property Insights of methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate
The XLogP value of 3.4786 indicates that methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 31.23 Ų, methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate has 0 hydrogen bond donor(s) and 3 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 methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate?
The CAS number of methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate is 80066-96-2.
What is the molecular formula of methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate?
The molecular formula of methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate is C14H11NO2S.
What is the molecular weight of methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate?
The molecular weight of methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate is 257.05 g/mol.
Where can I buy methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate?
You can request a quote for methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.