![4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid structure](/static/products/3140/314043-06-6.webp)
4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid
TL;DR: 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid (CAS 314043-06-6) is a chemical compound with molecular formula C20H22N2O4S and molecular weight 386.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
Also Known As: 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid, 4-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid, 3-({3-[(2-METHYLPHENYL)CARBAMOYL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL}CARBAMOYL)PROPANOIC ACID, 3-(N-{3-[N-(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl} carbamoyl)propanoic acid, 4-({3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}amino)-4-oxobutanoic acid
| Molecular Formula | C20H22N2O4S |
|---|---|
| Molecular Weight | 386.13 g/mol |
| LogP | 3.99092 |
| Topological Polar Surface Area | 95.5 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 386.13004 |
| Heavy Atoms | 27 |
| Complexity | 888.10205 |
Chemical Identifiers
| CAS Number | 314043-06-6 |
|---|---|
| SMILES | CC1=CC=CC=C1NC(=O)C2=C(SC3=C2CCCC3)NC(=O)CCC(=O)O |
Product Overview
4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid (CAS 314043-06-6), with molecular formula C20H22N2O4S and molecular weight 386.13 g/mol. IUPAC: 4-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid.
Chemical Property Profile of 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid
Property Insights of 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid
The XLogP value of 3.99092 indicates that 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid. Following Lipinski's Rule of Five, 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid has 3 hydrogen bond donor(s) and 4 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 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid?
The CAS number of 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid is 314043-06-6.
What is the molecular formula of 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid?
The molecular formula of 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid is C20H22N2O4S.
What is the molecular weight of 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid?
The molecular weight of 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid is 386.13 g/mol.
Where can I buy 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid?
You can request a quote for 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-oxo-4-{[3-(2-toluidinocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}butanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.