Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate
TL;DR: Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate (CAS 114210-17-2) is a chemical compound with molecular formula C12H14N2O2S and molecular weight 250.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
Also Known As: Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate, IDI1_007287, NCI60_028354, ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate, ethyl (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
| Molecular Formula | C12H14N2O2S |
|---|---|
| Molecular Weight | 250.08 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 90.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 250.0776 |
| Heavy Atoms | 17 |
| Complexity | 339.0 |
Chemical Identifiers
| CAS Number | 114210-17-2 |
|---|---|
| SMILES | CCOC(=O)NC1=C(C2=C(S1)CCCC2)C#N |
| InChIKey | YOBTVGBWVIVOSH-UHFFFAOYSA-N |
Product Overview
Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate (CAS 114210-17-2), with molecular formula C12H14N2O2S and molecular weight 250.08 g/mol. IUPAC: ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.
Chemical Property Profile of Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate
Property Insights of Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate
The XLogP value of 3.4 indicates that Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate. Following Lipinski's Rule of Five, Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate has 1 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 Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate?
The CAS number of Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate is 114210-17-2.
What is the molecular formula of Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate?
The molecular formula of Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate is C12H14N2O2S.
What is the molecular weight of Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate?
The molecular weight of Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate is 250.08 g/mol.
Where can I buy Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate?
You can request a quote for Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.