About 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine (PubChem CID 21182622) has the molecular formula C40H44N2O4S
and a molecular weight of 648.87 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine.
Molecular Properties
| Compound Name | 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine |
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| PubChem CID | 21182622 |
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| Molecular Formula | C40H44N2O4S |
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| Molecular Weight | 648.87 g/mol |
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| Exact Mass | 648.30 |
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| IUPAC Name | 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine |
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| SMILES | COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCOCC1 |
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| InChI | InChI=1S/C40H44N2O4S/c1-43-38-26-31(9-10-33(38)28-42-19-22-44-23-20-42)25-37-36-16-15-35(46-29-30-7-3-2-4-8-30)27-39(36)47-40(37)32-11-13-34(14-12-32)45-24-21-41-17-5-6-18-41/h2-4,7-16,26-27H,5-6,17-25,28-29H2,1H3 |
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| InChIKey | BGXAVHUAZIUSNP-UHFFFAOYSA-N |
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| XLogP | 8.05 |
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| TPSA | 43.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.87 |
| LogP ≤ 5 | 8.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine (CID 21182622) is 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine is COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCOCC1.
What is the InChIKey of 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine?
The InChIKey is BGXAVHUAZIUSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O4S/c1-43-38-26-31(9-10-33(38)28-42-19-22-44-23-20-42)25-37-36-16-15-35(46-29-30-7-3-2-4-8-30)27-39(36)47-40(37)32-11-13-34(14-12-32)45-24-21-41-17-5-6-18-41/h2-4,7-16,26-27H,5-6,17-25,28-29H2,1H3.
What are the key properties of 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine?
4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine has a molecular weight of 648.87 g/mol, XLogP of 8.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine is sourced from PubChem (CID 21182622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).