About methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 170385423) has the molecular formula C24H23F3N2O3S
and a molecular weight of 476.52 g/mol. Its IUPAC name is methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate |
|---|
| PubChem CID | 170385423 |
|---|
| Molecular Formula | C24H23F3N2O3S |
|---|
| Molecular Weight | 476.52 g/mol |
|---|
| Exact Mass | 476.14 |
|---|
| IUPAC Name | methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate |
|---|
| SMILES | COC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1 |
|---|
| InChI | InChI=1S/C24H23F3N2O3S/c1-32-22(31)15-8-23(9-15)10-17(11-23)28-21(30)18-13-33-19-6-7-29(20(18)19)12-14-2-4-16(5-3-14)24(25,26)27/h2-7,13,15,17H,8-12H2,1H3,(H,28,30) |
|---|
| InChIKey | YJPYYZBCILTMDE-UHFFFAOYSA-N |
|---|
| XLogP | 5.23 |
|---|
| TPSA | 60.33 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 476.52 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-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 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 170385423) is methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1.
What is the InChIKey of methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is YJPYYZBCILTMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3S/c1-32-22(31)15-8-23(9-15)10-17(11-23)28-21(30)18-13-33-19-6-7-29(20(18)19)12-14-2-4-16(5-3-14)24(25,26)27/h2-7,13,15,17H,8-12H2,1H3,(H,28,30).
What are the key properties of methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 476.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 170385423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).