About 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid
2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid (PubChem CID 126962501) has the molecular formula C20H19ClFN3O6S2
and a molecular weight of 515.97 g/mol. Its IUPAC name is 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid |
|---|
| PubChem CID | 126962501 |
|---|
| Molecular Formula | C20H19ClFN3O6S2 |
|---|
| Molecular Weight | 515.97 g/mol |
|---|
| Exact Mass | 515.04 |
|---|
| IUPAC Name | 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid |
|---|
| SMILES | CN(CC(=O)O)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 |
|---|
| InChI | InChI=1S/C20H19ClFN3O6S2/c1-24(11-18(26)27)19(28)12-2-4-16(14(22)10-12)25-8-6-15(20(25)29)23-33(30,31)9-7-13-3-5-17(21)32-13/h2-5,7,9-10,15,23H,6,8,11H2,1H3,(H,26,27)/b9-7+/t15-/m0/s1 |
|---|
| InChIKey | BVGRZVOIVWOQNU-HEWZJLJBSA-N |
|---|
| XLogP | 2.39 |
|---|
| TPSA | 124.09 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 515.97 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic 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 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid (CID 126962501) is 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid?
The InChIKey is BVGRZVOIVWOQNU-HEWZJLJBSA-N. The full InChI is InChI=1S/C20H19ClFN3O6S2/c1-24(11-18(26)27)19(28)12-2-4-16(14(22)10-12)25-8-6-15(20(25)29)23-33(30,31)9-7-13-3-5-17(21)32-13/h2-5,7,9-10,15,23H,6,8,11H2,1H3,(H,26,27)/b9-7+/t15-/m0/s1.
What are the key properties of 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid?
2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid has a molecular weight of 515.97 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 126962501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).