About methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate
methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate (PubChem CID 25186265) has the molecular formula C25H24N4O2S
and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate |
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| PubChem CID | 25186265 |
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| Molecular Formula | C25H24N4O2S |
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| Molecular Weight | 444.56 g/mol |
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| Exact Mass | 444.16 |
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| IUPAC Name | methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate |
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| SMILES | COC(=O)/C(=C/c1ccc(-c2nc3ccc(/C(N)=N/C(C)C)cc3[nH]2)s1)c1ccccc1 |
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| InChI | InChI=1S/C25H24N4O2S/c1-15(2)27-23(26)17-9-11-20-21(13-17)29-24(28-20)22-12-10-18(32-22)14-19(25(30)31-3)16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,26,27)(H,28,29)/b19-14+ |
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| InChIKey | UFPWKIOBGAGEGS-XMHGGMMESA-N |
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| XLogP | 5.12 |
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| TPSA | 93.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.56 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate (CID 25186265) is methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate is COC(=O)/C(=C/c1ccc(-c2nc3ccc(/C(N)=N/C(C)C)cc3[nH]2)s1)c1ccccc1.
What is the InChIKey of methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate?
The InChIKey is UFPWKIOBGAGEGS-XMHGGMMESA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-15(2)27-23(26)17-9-11-20-21(13-17)29-24(28-20)22-12-10-18(32-22)14-19(25(30)31-3)16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,26,27)(H,28,29)/b19-14+.
What are the key properties of methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate?
methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate has a molecular weight of 444.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 25186265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).