A2335/0098542
TL;DR: A2335/0098542 (CAS 374541-29-4) is a chemical compound with molecular formula C15H18F3N3O5S and molecular weight 409.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate
Also Known As: A2335/0098542, methyl 2-((3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-3,3,3-trifluoro-2-((methoxycarbonyl)amino)propanoate, methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate, METHYL 2-[(3-CARBAMOYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL)AMINO]-3,3,3-TRIFLUORO-2-[(METHOXYCARBONYL)AMINO]PROPANOATE, methyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(methoxycarbonyl)amino]propanoate
| Molecular Formula | C15H18F3N3O5S |
|---|---|
| Molecular Weight | 409.09 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 148.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 409.09192 |
| Heavy Atoms | 27 |
| Complexity | 606.0 |
Chemical Identifiers
| CAS Number | 374541-29-4 |
|---|---|
| SMILES | COC(=O)C(C(F)(F)F)(NC1=C(C2=C(S1)CCCC2)C(=O)N)NC(=O)OC |
| InChIKey | IAEBAPUAKHZDCS-UHFFFAOYSA-N |
Product Overview
A2335/0098542 (CAS 374541-29-4), with molecular formula C15H18F3N3O5S and molecular weight 409.09 g/mol. IUPAC: methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate.
Chemical Property Profile of A2335/0098542
Property Insights of A2335/0098542
The XLogP value of 3.3 indicates that A2335/0098542 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 148.0 Ų indicates high polarity, suggesting A2335/0098542 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, A2335/0098542 has 3 hydrogen bond donor(s) and 10 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 A2335/0098542?
The CAS number of A2335/0098542 is 374541-29-4.
What is the molecular formula of A2335/0098542?
The molecular formula of A2335/0098542 is C15H18F3N3O5S.
What is the molecular weight of A2335/0098542?
The molecular weight of A2335/0098542 is 409.09 g/mol.
Where can I buy A2335/0098542?
You can request a quote for A2335/0098542 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A2335/0098542?
Yes, KEHONG BIO provides custom synthesis services for A2335/0098542 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.