About ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 167938602) has the molecular formula C27H24Cl2N2O4S2
and a molecular weight of 575.54 g/mol. Its IUPAC name is ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate |
|---|
| PubChem CID | 167938602 |
|---|
| Molecular Formula | C27H24Cl2N2O4S2 |
|---|
| Molecular Weight | 575.54 g/mol |
|---|
| Exact Mass | 574.06 |
|---|
| IUPAC Name | ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate |
|---|
| SMILES | CCOC(=O)c1c(N)sc(Cc2sc(N)c(C(=O)OCC)c2-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 |
|---|
| InChI | InChI=1S/C27H24Cl2N2O4S2/c1-3-34-26(32)22-20(14-5-9-16(28)10-6-14)18(36-24(22)30)13-19-21(15-7-11-17(29)12-8-15)23(25(31)37-19)27(33)35-4-2/h5-12H,3-4,13,30-31H2,1-2H3 |
|---|
| InChIKey | WVEDAEORGCDPJQ-UHFFFAOYSA-N |
|---|
| XLogP | 7.56 |
|---|
| TPSA | 104.64 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 575.54 |
| LogP ≤ 5 | 7.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'} |
|---|
Analyze ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate 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 ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 167938602) is ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(Cc2sc(N)c(C(=O)OCC)c2-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is WVEDAEORGCDPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4S2/c1-3-34-26(32)22-20(14-5-9-16(28)10-6-14)18(36-24(22)30)13-19-21(15-7-11-17(29)12-8-15)23(25(31)37-19)27(33)35-4-2/h5-12H,3-4,13,30-31H2,1-2H3.
What are the key properties of ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate?
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 575.54 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 167938602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).