About methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 89371821) has the molecular formula C24H21ClF2N2O3S
and a molecular weight of 490.96 g/mol. Its IUPAC name is methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate |
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| PubChem CID | 89371821 |
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| Molecular Formula | C24H21ClF2N2O3S |
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| Molecular Weight | 490.96 g/mol |
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| Exact Mass | 490.09 |
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| IUPAC Name | methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate |
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| SMILES | COC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1O[C@H](C)c1ccccc1C(C)(F)F |
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| InChI | InChI=1S/C24H21ClF2N2O3S/c1-14(16-6-4-5-7-17(16)24(2,26)27)32-20-11-21(33-22(20)23(30)31-3)29-13-28-18-9-8-15(12-25)10-19(18)29/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1 |
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| InChIKey | QXVAARRHDPXILM-CQSZACIVSA-N |
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| XLogP | 6.86 |
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| TPSA | 53.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.96 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 89371821) is methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1O[C@H](C)c1ccccc1C(C)(F)F.
What is the InChIKey of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The InChIKey is QXVAARRHDPXILM-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21ClF2N2O3S/c1-14(16-6-4-5-7-17(16)24(2,26)27)32-20-11-21(33-22(20)23(30)31-3)29-13-28-18-9-8-15(12-25)10-19(18)29/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate?
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 490.96 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 89371821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).