About 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid (PubChem CID 18318511) has the molecular formula C37H43NO8S
and a molecular weight of 661.82 g/mol. Its IUPAC name is 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid.
Molecular Properties
| Compound Name | 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid |
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| PubChem CID | 18318511 |
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| Molecular Formula | C37H43NO8S |
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| Molecular Weight | 661.82 g/mol |
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| Exact Mass | 661.27 |
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| IUPAC Name | 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid |
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| SMILES | COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1OCCC1CCCC1.O=C(O)C(=O)O |
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| InChI | InChI=1S/C35H41NO4S.C2H2O4/c1-38-33-23-26(8-15-32(33)40-20-16-25-6-2-3-7-25)22-31-30-14-11-28(37)24-34(30)41-35(31)27-9-12-29(13-10-27)39-21-19-36-17-4-5-18-36;3-1(4)2(5)6/h8-15,23-25,37H,2-7,16-22H2,1H3;(H,3,4)(H,5,6) |
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| InChIKey | OOXBSHCJECTZSH-UHFFFAOYSA-N |
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| XLogP | 7.46 |
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| TPSA | 125.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 661.82 |
| LogP ≤ 5 | 7.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?
The IUPAC name of 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid (CID 18318511) is 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid.
What is the SMILES notation for 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?
The canonical SMILES for 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid is COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1OCCC1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?
The InChIKey is OOXBSHCJECTZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO4S.C2H2O4/c1-38-33-23-26(8-15-32(33)40-20-16-25-6-2-3-7-25)22-31-30-14-11-28(37)24-34(30)41-35(31)27-9-12-29(13-10-27)39-21-19-36-17-4-5-18-36;3-1(4)2(5)6/h8-15,23-25,37H,2-7,16-22H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?
3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid has a molecular weight of 661.82 g/mol, XLogP of 7.46, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclopentylethoxy)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid is sourced from PubChem (CID 18318511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).