About methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate (PubChem CID 176883513) has the molecular formula C23H21ClN4O5S2
and a molecular weight of 533.03 g/mol. Its IUPAC name is methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate.
Molecular Properties
| Compound Name | methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate |
|---|
| PubChem CID | 176883513 |
|---|
| Molecular Formula | C23H21ClN4O5S2 |
|---|
| Molecular Weight | 533.03 g/mol |
|---|
| Exact Mass | 532.06 |
|---|
| IUPAC Name | methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate |
|---|
| SMILES | COC(=O)[C@H](Cc1ccc(O)c(Cl)c1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1 |
|---|
| InChI | InChI=1S/C23H21ClN4O5S2/c1-33-23(30)19(12-15-7-8-20(29)18(24)11-15)28-14-17(26-27-28)13-25-35(31,32)22-10-9-21(34-22)16-5-3-2-4-6-16/h2-11,14,19,25,29H,12-13H2,1H3/t19-/m0/s1 |
|---|
| InChIKey | FWBYRGXRDGWHTD-IBGZPJMESA-N |
|---|
| XLogP | 3.80 |
|---|
| TPSA | 123.41 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 533.03 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate (CID 176883513) is methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate is COC(=O)[C@H](Cc1ccc(O)c(Cl)c1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1.
What is the InChIKey of methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate?
The InChIKey is FWBYRGXRDGWHTD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClN4O5S2/c1-33-23(30)19(12-15-7-8-20(29)18(24)11-15)28-14-17(26-27-28)13-25-35(31,32)22-10-9-21(34-22)16-5-3-2-4-6-16/h2-11,14,19,25,29H,12-13H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate?
methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate has a molecular weight of 533.03 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 176883513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).