About [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
[5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate (PubChem CID 67405108) has the molecular formula C27H29FN2O5S2
and a molecular weight of 544.67 g/mol. Its IUPAC name is [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate |
|---|
| PubChem CID | 67405108 |
|---|
| Molecular Formula | C27H29FN2O5S2 |
|---|
| Molecular Weight | 544.67 g/mol |
|---|
| Exact Mass | 544.15 |
|---|
| IUPAC Name | [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate |
|---|
| SMILES | CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccc(F)cc4)s3)sc2OC(=O)O)C(C)C)CC1 |
|---|
| InChI | InChI=1S/C27H29FN2O5S2/c1-15(2)30(25(32)18-6-4-16(3)5-7-18)20-14-22(37-26(20)35-27(33)34)21-12-13-23(36-21)29-24(31)17-8-10-19(28)11-9-17/h8-16,18H,4-7H2,1-3H3,(H,29,31)(H,33,34) |
|---|
| InChIKey | OYTZIDTUWKJTGT-UHFFFAOYSA-N |
|---|
| XLogP | 7.49 |
|---|
| TPSA | 95.94 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 544.67 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate 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 [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate (CID 67405108) is [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccc(F)cc4)s3)sc2OC(=O)O)C(C)C)CC1.
What is the InChIKey of [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is OYTZIDTUWKJTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5S2/c1-15(2)30(25(32)18-6-4-16(3)5-7-18)20-14-22(37-26(20)35-27(33)34)21-12-13-23(36-21)29-24(31)17-8-10-19(28)11-9-17/h8-16,18H,4-7H2,1-3H3,(H,29,31)(H,33,34).
What are the key properties of [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate?
[5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 544.67 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(4-fluorobenzoyl)amino]thiophen-2-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 67405108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).