About 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine
4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 89271394) has the molecular formula C29H31ClN4OS
and a molecular weight of 519.11 g/mol. Its IUPAC name is 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine.
Molecular Properties
| Compound Name | 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine |
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| PubChem CID | 89271394 |
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| Molecular Formula | C29H31ClN4OS |
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| Molecular Weight | 519.11 g/mol |
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| Exact Mass | 518.19 |
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| IUPAC Name | 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine |
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| SMILES | C=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cncnc2)ccc1OC)C1CCC(NC)CC1 |
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| InChI | InChI=1S/C29H31ClN4OS/c1-19(29-28(30)25-6-4-5-7-27(25)36-29)34(24-11-9-23(31-2)10-12-24)17-21-14-20(8-13-26(21)35-3)22-15-32-18-33-16-22/h4-8,13-16,18,23-24,31H,1,9-12,17H2,2-3H3 |
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| InChIKey | AOTCKZCFROWLFM-UHFFFAOYSA-N |
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| XLogP | 7.02 |
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| TPSA | 50.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 519.11 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine (CID 89271394) is 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine is C=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cncnc2)ccc1OC)C1CCC(NC)CC1.
What is the InChIKey of 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is AOTCKZCFROWLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4OS/c1-19(29-28(30)25-6-4-5-7-27(25)36-29)34(24-11-9-23(31-2)10-12-24)17-21-14-20(8-13-26(21)35-3)22-15-32-18-33-16-22/h4-8,13-16,18,23-24,31H,1,9-12,17H2,2-3H3.
What are the key properties of 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 519.11 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 89271394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).