About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061846) has the molecular formula C32H27FN2O6S
and a molecular weight of 586.64 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
Molecular Properties
| Compound Name | N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide |
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| PubChem CID | 90061846 |
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| Molecular Formula | C32H27FN2O6S |
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| Molecular Weight | 586.64 g/mol |
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| Exact Mass | 586.16 |
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| IUPAC Name | N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide |
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| SMILES | COc1ccc(COc2ccc(-c3csc4c(F)cccc34)nc2C(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1 |
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| InChI | InChI=1S/C32H27FN2O6S/c1-38-21-10-7-19(8-11-21)17-41-28-14-12-25(23-18-42-31-22(23)5-4-6-24(31)33)35-30(28)26(36)16-34-32(37)20-9-13-27(39-2)29(15-20)40-3/h4-15,18H,16-17H2,1-3H3,(H,34,37) |
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| InChIKey | KPMSQIMKDMOXGF-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 95.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.64 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061846) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(COc2ccc(-c3csc4c(F)cccc34)nc2C(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is KPMSQIMKDMOXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O6S/c1-38-21-10-7-19(8-11-21)17-41-28-14-12-25(23-18-42-31-22(23)5-4-6-24(31)33)35-30(28)26(36)16-34-32(37)20-9-13-27(39-2)29(15-20)40-3/h4-15,18H,16-17H2,1-3H3,(H,34,37).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 586.64 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).