About benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54067145) has the molecular formula C30H31N3O5S
and a molecular weight of 545.66 g/mol. Its IUPAC name is benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
Molecular Properties
| Compound Name | benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
|---|
| PubChem CID | 54067145 |
|---|
| Molecular Formula | C30H31N3O5S |
|---|
| Molecular Weight | 545.66 g/mol |
|---|
| Exact Mass | 545.20 |
|---|
| IUPAC Name | benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
|---|
| SMILES | CCN(CC)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3ccco3)[C@@H]2SC1 |
|---|
| InChI | InChI=1S/C30H31N3O5S/c1-3-32(4-2)23-19-39-29-25(31-24(34)18-22-16-11-17-37-22)28(35)33(29)26(23)30(36)38-27(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-17,25,27,29H,3-4,18-19H2,1-2H3,(H,31,34)/t25?,29-/m0/s1 |
|---|
| InChIKey | MDUDSGLHSHMZCM-QFCCLOIZSA-N |
|---|
| XLogP | 4.11 |
|---|
| TPSA | 92.09 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 545.66 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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 benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54067145) is benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN(CC)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3ccco3)[C@@H]2SC1.
What is the InChIKey of benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MDUDSGLHSHMZCM-QFCCLOIZSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-3-32(4-2)23-19-39-29-25(31-24(34)18-22-16-11-17-37-22)28(35)33(29)26(23)30(36)38-27(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-17,25,27,29H,3-4,18-19H2,1-2H3,(H,31,34)/t25?,29-/m0/s1.
What are the key properties of benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S)-3-(diethylamino)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54067145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).