About (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
(2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59990451) has the molecular formula C23H19F6NO4S
and a molecular weight of 519.46 g/mol. Its IUPAC name is (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid |
|---|
| PubChem CID | 59990451 |
|---|
| Molecular Formula | C23H19F6NO4S |
|---|
| Molecular Weight | 519.46 g/mol |
|---|
| Exact Mass | 519.09 |
|---|
| IUPAC Name | (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid |
|---|
| SMILES | COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)c(C(F)(F)F)c1C(F)(F)F |
|---|
| InChI | InChI=1S/C23H19F6NO4S/c1-34-15-6-2-3-7-16(15)35-17-10-8-13(19(22(24,25)26)20(17)23(27,28)29)9-11-18(31)30-12-4-5-14(30)21(32)33/h2-3,6-11,14H,4-5,12H2,1H3,(H,32,33)/b11-9+/t14-/m0/s1 |
|---|
| InChIKey | HNLSCVUAZPPGNZ-MARXPDLDSA-N |
|---|
| XLogP | 5.97 |
|---|
| TPSA | 66.84 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 519.46 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid 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 (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 59990451) is (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HNLSCVUAZPPGNZ-MARXPDLDSA-N. The full InChI is InChI=1S/C23H19F6NO4S/c1-34-15-6-2-3-7-16(15)35-17-10-8-13(19(22(24,25)26)20(17)23(27,28)29)9-11-18(31)30-12-4-5-14(30)21(32)33/h2-3,6-11,14H,4-5,12H2,1H3,(H,32,33)/b11-9+/t14-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 519.46 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59990451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).