About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 2537900) has the molecular formula C25H24N4O5S
and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate.
Molecular Properties
| Compound Name | [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate |
|---|
| PubChem CID | 2537900 |
|---|
| Molecular Formula | C25H24N4O5S |
|---|
| Molecular Weight | 492.56 g/mol |
|---|
| Exact Mass | 492.15 |
|---|
| IUPAC Name | [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate |
|---|
| SMILES | CNC(=O)c1c(C)nc(SCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)c(C#N)c1-c1ccco1 |
|---|
| InChI | InChI=1S/C25H24N4O5S/c1-14-7-8-17(10-15(14)2)29-20(30)12-34-21(31)13-35-25-18(11-26)23(19-6-5-9-33-19)22(16(3)28-25)24(32)27-4/h5-10H,12-13H2,1-4H3,(H,27,32)(H,29,30) |
|---|
| InChIKey | ZVSLFHHKRBISCG-UHFFFAOYSA-N |
|---|
| XLogP | 3.77 |
|---|
| TPSA | 134.32 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 492.56 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate 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-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate (CID 2537900) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate is CNC(=O)c1c(C)nc(SCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)c(C#N)c1-c1ccco1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is ZVSLFHHKRBISCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-14-7-8-17(10-15(14)2)29-20(30)12-34-21(31)13-35-25-18(11-26)23(19-6-5-9-33-19)22(16(3)28-25)24(32)27-4/h5-10H,12-13H2,1-4H3,(H,27,32)(H,29,30).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 492.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 2537900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).