A3531/0149555
TL;DR: A3531/0149555 (CAS 477496-65-4) is a chemical compound with molecular formula C21H23N3O4S2 and molecular weight 445.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
Also Known As: A3531/0149555, N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide, N-((3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamothioyl)-3,4,5-trimethoxybenzamide, N-(3-CYANO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL)-N'-(3,4,5-TRIMETHOXYBENZOYL)THIOUREA
| Molecular Formula | C21H23N3O4S2 |
|---|---|
| Molecular Weight | 445.11 g/mol |
| LogP | 3.89718 |
| Topological Polar Surface Area | 92.61 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 445.113 |
| Heavy Atoms | 30 |
| Complexity | 1000.98444 |
Chemical Identifiers
| CAS Number | 477496-65-4 |
|---|---|
| SMILES | CC1CCC2=C(C1)SC(=C2C#N)NC(=S)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC |
Product Overview
A3531/0149555 (CAS 477496-65-4), with molecular formula C21H23N3O4S2 and molecular weight 445.11 g/mol. IUPAC: N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide.
Chemical Property Profile of A3531/0149555
Property Insights of A3531/0149555
The XLogP value of 3.89718 indicates that A3531/0149555 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.61 Ų falls within the moderate polarity range, balancing permeability and solubility for A3531/0149555. Following Lipinski's Rule of Five, A3531/0149555 has 2 hydrogen bond donor(s) and 7 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 A3531/0149555?
The CAS number of A3531/0149555 is 477496-65-4.
What is the molecular formula of A3531/0149555?
The molecular formula of A3531/0149555 is C21H23N3O4S2.
What is the molecular weight of A3531/0149555?
The molecular weight of A3531/0149555 is 445.11 g/mol.
Where can I buy A3531/0149555?
You can request a quote for A3531/0149555 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3531/0149555?
Yes, KEHONG BIO provides custom synthesis services for A3531/0149555 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.