About methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 59821142) has the molecular formula C26H22ClN3O4S
and a molecular weight of 508.00 g/mol. Its IUPAC name is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate |
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| PubChem CID | 59821142 |
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| Molecular Formula | C26H22ClN3O4S |
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| Molecular Weight | 508.00 g/mol |
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| Exact Mass | 507.10 |
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| IUPAC Name | methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate |
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| SMILES | COC(=O)c1sc(-n2cnc3cc(-c4c(C)noc4C)ccc32)cc1O[C@H](C)c1ccccc1Cl |
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| InChI | InChI=1S/C26H22ClN3O4S/c1-14-24(16(3)34-29-14)17-9-10-21-20(11-17)28-13-30(21)23-12-22(25(35-23)26(31)32-4)33-15(2)18-7-5-6-8-19(18)27/h5-13,15H,1-4H3/t15-/m1/s1 |
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| InChIKey | NYTCXOHYVIJIQV-OAHLLOKOSA-N |
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| XLogP | 6.94 |
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| TPSA | 79.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.00 |
| LogP ≤ 5 | 6.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (CID 59821142) is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(-c4c(C)noc4C)ccc32)cc1O[C@H](C)c1ccccc1Cl.
What is the InChIKey of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The InChIKey is NYTCXOHYVIJIQV-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-14-24(16(3)34-29-14)17-9-10-21-20(11-17)28-13-30(21)23-12-22(25(35-23)26(31)32-4)33-15(2)18-7-5-6-8-19(18)27/h5-13,15H,1-4H3/t15-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 508.00 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 59821142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).