About methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate
methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 67299348) has the molecular formula C31H20Cl2F3NO4S
and a molecular weight of 630.47 g/mol. Its IUPAC name is methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate.
Molecular Properties
| Compound Name | methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate |
|---|
| PubChem CID | 67299348 |
|---|
| Molecular Formula | C31H20Cl2F3NO4S |
|---|
| Molecular Weight | 630.47 g/mol |
|---|
| Exact Mass | 629.04 |
|---|
| IUPAC Name | methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate |
|---|
| SMILES | COC(=O)c1sc(-c2ccccc2)cc1N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(Cl)cc1Cl |
|---|
| InChI | InChI=1S/C31H20Cl2F3NO4S/c1-40-30(39)28-25(16-27(42-28)18-6-3-2-4-7-18)37(29(38)23-12-10-21(32)15-24(23)33)17-22-11-13-26(41-22)19-8-5-9-20(14-19)31(34,35)36/h2-16H,17H2,1H3 |
|---|
| InChIKey | DRCQKJQLDPYZER-UHFFFAOYSA-N |
|---|
| XLogP | 9.63 |
|---|
| TPSA | 59.75 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 630.47 |
| LogP ≤ 5 | 9.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-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 methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate (CID 67299348) is methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is DRCQKJQLDPYZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Cl2F3NO4S/c1-40-30(39)28-25(16-27(42-28)18-6-3-2-4-7-18)37(29(38)23-12-10-21(32)15-24(23)33)17-22-11-13-26(41-22)19-8-5-9-20(14-19)31(34,35)36/h2-16H,17H2,1H3.
What are the key properties of methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 630.47 g/mol, XLogP of 9.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 67299348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).