ChemDiv3_000779
TL;DR: ChemDiv3_000779 (CAS 312636-30-9) is a chemical compound with molecular formula C25H22N2O4S and molecular weight 446.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(2-carbamoylbenzo[f]chromen-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ChemDiv3_000779, ethyl 2-[(2-carbamoyl-3h-benzo[f]chromen-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-[(2-carbamoylbenzo[f]chromen-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 2-{[(3Z)-2-carbamoyl-3H-benzo[f]chromen-3-ylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C25H22N2O4S |
|---|---|
| Molecular Weight | 446.13 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 119.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 446.13004 |
| Heavy Atoms | 32 |
| Complexity | 812.0 |
Chemical Identifiers
| CAS Number | 312636-30-9 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)N=C3C(=CC4=C(O3)C=CC5=CC=CC=C54)C(=O)N |
| InChIKey | IVAAWRPSHHFWIY-UHFFFAOYSA-N |
Product Overview
ChemDiv3_000779 (CAS 312636-30-9), with molecular formula C25H22N2O4S and molecular weight 446.13 g/mol. IUPAC: ethyl 2-[(2-carbamoylbenzo[f]chromen-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ChemDiv3_000779
Property Insights of ChemDiv3_000779
The XLogP value of 5.5 indicates that ChemDiv3_000779 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 119.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_000779. Following Lipinski's Rule of Five, ChemDiv3_000779 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 ChemDiv3_000779?
The CAS number of ChemDiv3_000779 is 312636-30-9.
What is the molecular formula of ChemDiv3_000779?
The molecular formula of ChemDiv3_000779 is C25H22N2O4S.
What is the molecular weight of ChemDiv3_000779?
The molecular weight of ChemDiv3_000779 is 446.13 g/mol.
Where can I buy ChemDiv3_000779?
You can request a quote for ChemDiv3_000779 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_000779?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_000779 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.