A4042/0172337
TL;DR: A4042/0172337 (CAS 1212252-91-9) is a chemical compound with molecular formula C22H25N3O3S2 and molecular weight 443.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: A4042/0172337, methyl 2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carbothioamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, methyl 2-({[(5R)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C22H25N3O3S2 |
|---|---|
| Molecular Weight | 443.13 g/mol |
| LogP | 3.3913 |
| Topological Polar Surface Area | 63.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 443.13373 |
| Heavy Atoms | 30 |
| Complexity | 1074.0654 |
Chemical Identifiers
| CAS Number | 1212252-91-9 |
|---|---|
| SMILES | COC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3C[C@@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4 |
Product Overview
A4042/0172337 (CAS 1212252-91-9), with molecular formula C22H25N3O3S2 and molecular weight 443.13 g/mol. IUPAC: methyl 2-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of A4042/0172337
Property Insights of A4042/0172337
The XLogP value of 3.3913 indicates that A4042/0172337 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.57 Ų falls within the moderate polarity range, balancing permeability and solubility for A4042/0172337. Following Lipinski's Rule of Five, A4042/0172337 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 A4042/0172337?
The CAS number of A4042/0172337 is 1212252-91-9.
What is the molecular formula of A4042/0172337?
The molecular formula of A4042/0172337 is C22H25N3O3S2.
What is the molecular weight of A4042/0172337?
The molecular weight of A4042/0172337 is 443.13 g/mol.
Where can I buy A4042/0172337?
You can request a quote for A4042/0172337 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A4042/0172337?
Yes, KEHONG BIO provides custom synthesis services for A4042/0172337 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.