RefChem:331691
TL;DR: RefChem:331691 (CAS 50539-77-0) is a chemical compound with molecular formula C19H18N2O3S and molecular weight 354.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-cyanophenyl)sulfanylmethyl]carbamate
Also Known As: Carbamic acid, ((4-cyanophenyl)thio)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester, ((4-Cyanophenyl)thio)methylcarbamic acid 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester, (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-cyanophenyl)sulfanylmethyl]carbamate, 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl {[(4-cyanophenyl)sulfanyl]methyl}carbamate, BRN 1438620
| Molecular Formula | C19H18N2O3S |
|---|---|
| Molecular Weight | 354.10 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 96.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 354.10382 |
| Heavy Atoms | 25 |
| Complexity | 522.0 |
Chemical Identifiers
| CAS Number | 50539-77-0 |
|---|---|
| SMILES | CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=CC=C(C=C3)C#N)C |
| InChIKey | AZHXRISIMDLSQN-UHFFFAOYSA-N |
Product Overview
RefChem:331691 (CAS 50539-77-0), with molecular formula C19H18N2O3S and molecular weight 354.10 g/mol. IUPAC: (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-cyanophenyl)sulfanylmethyl]carbamate.
Chemical Property Profile of RefChem:331691
Property Insights of RefChem:331691
The XLogP value of 4.3 indicates that RefChem:331691 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.7 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:331691. Following Lipinski's Rule of Five, RefChem:331691 has 1 hydrogen bond donor(s) and 5 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 RefChem:331691?
The CAS number of RefChem:331691 is 50539-77-0.
What is the molecular formula of RefChem:331691?
The molecular formula of RefChem:331691 is C19H18N2O3S.
What is the molecular weight of RefChem:331691?
The molecular weight of RefChem:331691 is 354.10 g/mol.
Where can I buy RefChem:331691?
You can request a quote for RefChem:331691 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:331691?
Yes, KEHONG BIO provides custom synthesis services for RefChem:331691 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.