About [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
[2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 20666815) has the molecular formula C33H33N3O3S
and a molecular weight of 551.71 g/mol. Its IUPAC name is [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone |
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| PubChem CID | 20666815 |
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| Molecular Formula | C33H33N3O3S |
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| Molecular Weight | 551.71 g/mol |
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| Exact Mass | 551.22 |
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| IUPAC Name | [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone |
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| SMILES | COc1cc(C(=O)c2c(-c3ccc(OCCn4ccnc4)cc3)sc3cc(C)ccc23)ccc1CN1CCCC1 |
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| InChI | InChI=1S/C33H33N3O3S/c1-23-5-12-28-30(19-23)40-33(24-8-10-27(11-9-24)39-18-17-36-16-13-34-22-36)31(28)32(37)25-6-7-26(29(20-25)38-2)21-35-14-3-4-15-35/h5-13,16,19-20,22H,3-4,14-15,17-18,21H2,1-2H3 |
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| InChIKey | GAOCVIQRWUEHLX-UHFFFAOYSA-N |
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| XLogP | 6.99 |
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| TPSA | 56.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.71 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 20666815) is [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is COc1cc(C(=O)c2c(-c3ccc(OCCn4ccnc4)cc3)sc3cc(C)ccc23)ccc1CN1CCCC1.
What is the InChIKey of [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The InChIKey is GAOCVIQRWUEHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3S/c1-23-5-12-28-30(19-23)40-33(24-8-10-27(11-9-24)39-18-17-36-16-13-34-22-36)31(28)32(37)25-6-7-26(29(20-25)38-2)21-35-14-3-4-15-35/h5-13,16,19-20,22H,3-4,14-15,17-18,21H2,1-2H3.
What are the key properties of [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
[2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 551.71 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 20666815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).