![methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate structure](/static/products/515/515857-46-2.png)
methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 515857-46-2) is a chemical compound with molecular formula C22H29N3O3S and molecular weight 415.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 6-tert-butyl-2-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, (E)-methyl 6-(tert-butyl)-2-(3-(1,5-dimethyl-1H-pyrazol-4-yl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, METHYL 6-(TERT-BUTYL)-2-{[(E)-3-(1,5-DIMETHYL-1H-PYRAZOL-4-YL)-2-PROPENOYL]AMINO}-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE, methyl 6-tert-butyl-2-{[(2E)-3-(1,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C22H29N3O3S |
|---|---|
| Molecular Weight | 415.19 g/mol |
| LogP | 4.37952 |
| Topological Polar Surface Area | 73.22 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 415.19296 |
| Heavy Atoms | 29 |
| Complexity | 962.84125 |
Chemical Identifiers
| CAS Number | 515857-46-2 |
|---|---|
| SMILES | CC1=C(C=NN1C)/C=C/C(=O)NC2=C(C3=C(S2)CC(CC3)C(C)(C)C)C(=O)OC |
Product Overview
methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 515857-46-2), with molecular formula C22H29N3O3S and molecular weight 415.19 g/mol. IUPAC: methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 4.37952 indicates that methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.22 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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 methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 515857-46-2.
What is the molecular formula of methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C22H29N3O3S.
What is the molecular weight of methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 415.19 g/mol.
Where can I buy methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 6-tert-butyl-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.