About N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine
N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine (PubChem CID 143669675) has the molecular formula C29H33ClN4OS
and a molecular weight of 521.13 g/mol. Its IUPAC name is N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine.
Molecular Properties
| Compound Name | N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine |
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| PubChem CID | 143669675 |
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| Molecular Formula | C29H33ClN4OS |
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| Molecular Weight | 521.13 g/mol |
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| Exact Mass | 520.21 |
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| IUPAC Name | N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine |
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| SMILES | C=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cncnc2)ccc1OC)C1CCCCC1.CN |
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| InChI | InChI=1S/C28H28ClN3OS.CH5N/c1-19(28-27(29)24-10-6-7-11-26(24)34-28)32(23-8-4-3-5-9-23)17-21-14-20(12-13-25(21)33-2)22-15-30-18-31-16-22;1-2/h6-7,10-16,18,23H,1,3-5,8-9,17H2,2H3;2H2,1H3 |
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| InChIKey | IIPSVUHWUPOEGT-UHFFFAOYSA-N |
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| XLogP | 7.40 |
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| TPSA | 64.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.13 |
| LogP ≤ 5 | 7.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine?
The IUPAC name of N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine (CID 143669675) is N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine.
What is the SMILES notation for N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine?
The canonical SMILES for N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine is C=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cncnc2)ccc1OC)C1CCCCC1.CN.
What is the InChIKey of N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine?
The InChIKey is IIPSVUHWUPOEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3OS.CH5N/c1-19(28-27(29)24-10-6-7-11-26(24)34-28)32(23-8-4-3-5-9-23)17-21-14-20(12-13-25(21)33-2)22-15-30-18-31-16-22;1-2/h6-7,10-16,18,23H,1,3-5,8-9,17H2,2H3;2H2,1H3.
What are the key properties of N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine?
N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine has a molecular weight of 521.13 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine is sourced from PubChem (CID 143669675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).