About benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate
benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate (PubChem CID 162671090) has the molecular formula C29H24N4O5S2
and a molecular weight of 572.67 g/mol. Its IUPAC name is benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate.
Molecular Properties
| Compound Name | benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate |
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| PubChem CID | 162671090 |
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| Molecular Formula | C29H24N4O5S2 |
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| Molecular Weight | 572.67 g/mol |
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| Exact Mass | 572.12 |
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| IUPAC Name | benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate |
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| SMILES | O=C1c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)c([N+](=O)[O-])cc(c23)C(=O)N1Cc1ccco1 |
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| InChI | InChI=1S/C29H24N4O5S2/c34-27-22-10-4-9-21-25(22)23(28(35)32(27)17-20-8-5-15-38-20)16-24(33(36)37)26(21)30-11-13-31(14-12-30)29(39)40-18-19-6-2-1-3-7-19/h1-10,15-16H,11-14,17-18H2 |
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| InChIKey | LHCHHORMFYDZCA-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 100.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.67 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate?
The IUPAC name of benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate (CID 162671090) is benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate.
What is the SMILES notation for benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate?
The canonical SMILES for benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate is O=C1c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)c([N+](=O)[O-])cc(c23)C(=O)N1Cc1ccco1.
What is the InChIKey of benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate?
The InChIKey is LHCHHORMFYDZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5S2/c34-27-22-10-4-9-21-25(22)23(28(35)32(27)17-20-8-5-15-38-20)16-24(33(36)37)26(21)30-11-13-31(14-12-30)29(39)40-18-19-6-2-1-3-7-19/h1-10,15-16H,11-14,17-18H2.
What are the key properties of benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate?
benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate has a molecular weight of 572.67 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate is sourced from PubChem (CID 162671090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).