About 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine
4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 89271526) has the molecular formula C30H31ClFN3OS
and a molecular weight of 536.12 g/mol. Its IUPAC name is 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine.
Molecular Properties
| Compound Name | 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine |
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| PubChem CID | 89271526 |
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| Molecular Formula | C30H31ClFN3OS |
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| Molecular Weight | 536.12 g/mol |
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| Exact Mass | 535.19 |
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| IUPAC Name | 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine |
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| SMILES | C=C(c1sc2cccc(F)c2c1Cl)N(Cc1cc(-c2cccnc2)ccc1OC)C1CCC(NC)CC1 |
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| InChI | InChI=1S/C30H31ClFN3OS/c1-19(30-29(31)28-25(32)7-4-8-27(28)37-30)35(24-12-10-23(33-2)11-13-24)18-22-16-20(9-14-26(22)36-3)21-6-5-15-34-17-21/h4-9,14-17,23-24,33H,1,10-13,18H2,2-3H3 |
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| InChIKey | GXFKDXDXOSSBRV-UHFFFAOYSA-N |
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| XLogP | 7.77 |
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| TPSA | 37.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.12 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-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-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine (CID 89271526) is 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine is C=C(c1sc2cccc(F)c2c1Cl)N(Cc1cc(-c2cccnc2)ccc1OC)C1CCC(NC)CC1.
What is the InChIKey of 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is GXFKDXDXOSSBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3OS/c1-19(30-29(31)28-25(32)7-4-8-27(28)37-30)35(24-12-10-23(33-2)11-13-24)18-22-16-20(9-14-26(22)36-3)21-6-5-15-34-17-21/h4-9,14-17,23-24,33H,1,10-13,18H2,2-3H3.
What are the key properties of 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 536.12 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 89271526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).