About [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium
[2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium (PubChem CID 2407411) has the molecular formula C27H34N3O2S+
and a molecular weight of 464.66 g/mol. Its IUPAC name is [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium.
Molecular Properties
| Compound Name | [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium |
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| PubChem CID | 2407411 |
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| Molecular Formula | C27H34N3O2S+ |
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| Molecular Weight | 464.66 g/mol |
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| Exact Mass | 464.24 |
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| IUPAC Name | [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium |
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| SMILES | Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)C[NH+](C)C4CCCCC4)c3C#N)C(C)(C)C2)o1 |
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| InChI | InChI=1S/C27H33N3O2S/c1-18-10-12-21(32-18)13-11-19-14-22-23(16-28)26(33-25(22)27(2,3)15-19)29-24(31)17-30(4)20-8-6-5-7-9-20/h10-14,20H,5-9,15,17H2,1-4H3,(H,29,31)/p+1/b13-11+ |
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| InChIKey | URSRZZFAVLZYBP-ACCUITESSA-O |
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| XLogP | 5.09 |
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| TPSA | 70.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.66 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium?
The IUPAC name of [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium (CID 2407411) is [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium.
What is the SMILES notation for [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium?
The canonical SMILES for [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium is Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)C[NH+](C)C4CCCCC4)c3C#N)C(C)(C)C2)o1.
What is the InChIKey of [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium?
The InChIKey is URSRZZFAVLZYBP-ACCUITESSA-O. The full InChI is InChI=1S/C27H33N3O2S/c1-18-10-12-21(32-18)13-11-19-14-22-23(16-28)26(33-25(22)27(2,3)15-19)29-24(31)17-30(4)20-8-6-5-7-9-20/h10-14,20H,5-9,15,17H2,1-4H3,(H,29,31)/p+1/b13-11+.
What are the key properties of [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium?
[2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium has a molecular weight of 464.66 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium is sourced from PubChem (CID 2407411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).