ChemDiv1_022249
TL;DR: ChemDiv1_022249 (CAS 391877-03-5) is a chemical compound with molecular formula C25H22N2O3S2 and molecular weight 462.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
Also Known As: ChemDiv1_022249, F0473-0408, METHYL 4-{[3-(1,3-BENZOTHIAZOL-2-YL)-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL]CARBAMOYL}BENZOATE, methyl 4-((3-(benzo[d]thiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)benzoate, methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
| Molecular Formula | C25H22N2O3S2 |
|---|---|
| Molecular Weight | 462.11 g/mol |
| LogP | 6.1885 |
| Topological Polar Surface Area | 68.29 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 462.10718 |
| Heavy Atoms | 32 |
| Complexity | 1287.969 |
Chemical Identifiers
| CAS Number | 391877-03-5 |
|---|---|
| SMILES | CC1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C5=CC=C(C=C5)C(=O)OC |
Product Overview
ChemDiv1_022249 (CAS 391877-03-5), with molecular formula C25H22N2O3S2 and molecular weight 462.11 g/mol. IUPAC: methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate.
Chemical Property Profile of ChemDiv1_022249
Property Insights of ChemDiv1_022249
The XLogP value of 6.1885 indicates that ChemDiv1_022249 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.29 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_022249. Following Lipinski's Rule of Five, ChemDiv1_022249 has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_022249?
The CAS number of ChemDiv1_022249 is 391877-03-5.
What is the molecular formula of ChemDiv1_022249?
The molecular formula of ChemDiv1_022249 is C25H22N2O3S2.
What is the molecular weight of ChemDiv1_022249?
The molecular weight of ChemDiv1_022249 is 462.11 g/mol.
Where can I buy ChemDiv1_022249?
You can request a quote for ChemDiv1_022249 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_022249?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_022249 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.