methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
TL;DR: methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate (CAS 708225-72-3) is a chemical compound with molecular formula C18H13ClN2O4S2 and molecular weight 420.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
Also Known As: methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate, methyl 6-(3-(benzo[d][1,3]dioxol-5-yl)thioureido)-3-chlorobenzo[b]thiophene-2-carboxylate, methyl 6-[(1,3-benzodioxol-5-ylcarbamothioyl)amino]-3-chloro-1-benzothiophene-2-carboxylate, methyl 6-{[(2H-benzo[3,4-d]1,3-dioxolan-5-ylamino)thioxomethyl]amino}-3-chloro benzo[b]thiophene-2-carboxylate
| Molecular Formula | C18H13ClN2O4S2 |
|---|---|
| Molecular Weight | 420.00 g/mol |
| LogP | 4.8789 |
| Topological Polar Surface Area | 68.82 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 420.00052 |
| Heavy Atoms | 27 |
| Complexity | 1066.9414 |
Chemical Identifiers
| CAS Number | 708225-72-3 |
|---|---|
| SMILES | COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=CC4=C(C=C3)OCO4)Cl |
Product Overview
methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate (CAS 708225-72-3), with molecular formula C18H13ClN2O4S2 and molecular weight 420.00 g/mol. IUPAC: methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate.
Chemical Property Profile of methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
Property Insights of methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
The XLogP value of 4.8789 indicates that methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.82 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate. Following Lipinski's Rule of Five, methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate has 2 hydrogen bond donor(s) and 6 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 methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
The CAS number of methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate is 708225-72-3.
What is the molecular formula of methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
The molecular formula of methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate is C18H13ClN2O4S2.
What is the molecular weight of methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
The molecular weight of methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate is 420.00 g/mol.
Where can I buy methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
You can request a quote for methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.