About 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline (PubChem CID 129252792) has the molecular formula C35H31N4O5S-
and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline.
Molecular Properties
| Compound Name | 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline |
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| PubChem CID | 129252792 |
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| Molecular Formula | C35H31N4O5S- |
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| Molecular Weight | 619.72 g/mol |
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| Exact Mass | 619.20 |
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| IUPAC Name | 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline |
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| SMILES | CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2cccc(NS(=O)[O-])c2)cc1)C(=O)O |
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| InChI | InChI=1S/C35H32N4O5S/c1-35(2,34(40)41)20-33-37-31-19-29(44-22-28-15-14-25-6-3-4-9-30(25)36-28)16-17-32(31)39(33)21-23-10-12-24(13-11-23)26-7-5-8-27(18-26)38-45(42)43/h3-19,38H,20-22H2,1-2H3,(H,40,41)(H,42,43)/p-1 |
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| InChIKey | QXBYWDIEYJKCIY-UHFFFAOYSA-M |
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| XLogP | 6.74 |
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| TPSA | 129.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 619.72 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?
The IUPAC name of 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline (CID 129252792) is 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline.
What is the SMILES notation for 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?
The canonical SMILES for 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline is CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2cccc(NS(=O)[O-])c2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?
The InChIKey is QXBYWDIEYJKCIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H32N4O5S/c1-35(2,34(40)41)20-33-37-31-19-29(44-22-28-15-14-25-6-3-4-9-30(25)36-28)16-17-32(31)39(33)21-23-10-12-24(13-11-23)26-7-5-8-27(18-26)38-45(42)43/h3-19,38H,20-22H2,1-2H3,(H,40,41)(H,42,43)/p-1.
What are the key properties of 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?
2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline has a molecular weight of 619.72 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline is sourced from PubChem (CID 129252792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).