About butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 10370806) has the molecular formula C30H38N2O5S2
and a molecular weight of 570.78 g/mol. Its IUPAC name is butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
Molecular Properties
| Compound Name | butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate |
|---|
| PubChem CID | 10370806 |
|---|
| Molecular Formula | C30H38N2O5S2 |
|---|
| Molecular Weight | 570.78 g/mol |
|---|
| Exact Mass | 570.22 |
|---|
| IUPAC Name | butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate |
|---|
| SMILES | CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(CC)Cc2ccccc2)cc1 |
|---|
| InChI | InChI=1S/C30H38N2O5S2/c1-5-7-17-37-30(34)31-39(35,36)29-27(20-26(38-29)18-22(3)4)25-15-13-23(14-16-25)19-28(33)32(6-2)21-24-11-9-8-10-12-24/h8-16,20,22H,5-7,17-19,21H2,1-4H3,(H,31,34) |
|---|
| InChIKey | JBVOFPFLBCJDRI-UHFFFAOYSA-N |
|---|
| XLogP | 6.42 |
|---|
| TPSA | 92.78 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 570.78 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate 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 butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 10370806) is butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(CC)Cc2ccccc2)cc1.
What is the InChIKey of butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is JBVOFPFLBCJDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5S2/c1-5-7-17-37-30(34)31-39(35,36)29-27(20-26(38-29)18-22(3)4)25-15-13-23(14-16-25)19-28(33)32(6-2)21-24-11-9-8-10-12-24/h8-16,20,22H,5-7,17-19,21H2,1-4H3,(H,31,34).
What are the key properties of butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 570.78 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 10370806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).