About 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one
5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one (PubChem CID 158157232) has the molecular formula C37H33BrN2O4S
and a molecular weight of 681.65 g/mol. Its IUPAC name is 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one.
Molecular Properties
| Compound Name | 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one |
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| PubChem CID | 158157232 |
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| Molecular Formula | C37H33BrN2O4S |
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| Molecular Weight | 681.65 g/mol |
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| Exact Mass | 680.13 |
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| IUPAC Name | 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one |
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| SMILES | Cc1ccc2c(Oc3ccc(OC4CCN(C5CN(c6ccc7c(c6)COC7=O)C5)CC4)cc3)c(-c3ccc(Br)cc3)sc2c1 |
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| InChI | InChI=1S/C37H33BrN2O4S/c1-23-2-12-33-34(18-23)45-36(24-3-5-26(38)6-4-24)35(33)44-30-10-8-29(9-11-30)43-31-14-16-39(17-15-31)28-20-40(21-28)27-7-13-32-25(19-27)22-42-37(32)41/h2-13,18-19,28,31H,14-17,20-22H2,1H3 |
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| InChIKey | JTXJTNDYWAYEAU-UHFFFAOYSA-N |
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| XLogP | 8.83 |
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| TPSA | 51.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.65 |
| LogP ≤ 5 | 8.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one (CID 158157232) is 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one is Cc1ccc2c(Oc3ccc(OC4CCN(C5CN(c6ccc7c(c6)COC7=O)C5)CC4)cc3)c(-c3ccc(Br)cc3)sc2c1.
What is the InChIKey of 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is JTXJTNDYWAYEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BrN2O4S/c1-23-2-12-33-34(18-23)45-36(24-3-5-26(38)6-4-24)35(33)44-30-10-8-29(9-11-30)43-31-14-16-39(17-15-31)28-20-40(21-28)27-7-13-32-25(19-27)22-42-37(32)41/h2-13,18-19,28,31H,14-17,20-22H2,1H3.
What are the key properties of 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one?
5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 681.65 g/mol, XLogP of 8.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 158157232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).