About 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile
2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 58762349) has the molecular formula C27H26ClN3O4S
and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile |
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| PubChem CID | 58762349 |
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| Molecular Formula | C27H26ClN3O4S |
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| Molecular Weight | 524.04 g/mol |
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| Exact Mass | 523.13 |
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| IUPAC Name | 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile |
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| SMILES | COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccc(C#N)cc4[nH]3)C(=O)O2)cc1Cl |
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| InChI | InChI=1S/C27H26ClN3O4S/c1-34-23-9-7-16(12-19(23)28)10-11-27(18-4-2-3-5-18)14-22(32)24(25(33)35-27)36-26-30-20-8-6-17(15-29)13-21(20)31-26/h6-9,12-13,18,32H,2-5,10-11,14H2,1H3,(H,30,31) |
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| InChIKey | ZFOQVXIVDPRTLD-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 108.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.04 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile (CID 58762349) is 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccc(C#N)cc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is ZFOQVXIVDPRTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-34-23-9-7-16(12-19(23)28)10-11-27(18-4-2-3-5-18)14-22(32)24(25(33)35-27)36-26-30-20-8-6-17(15-29)13-21(20)31-26/h6-9,12-13,18,32H,2-5,10-11,14H2,1H3,(H,30,31).
What are the key properties of 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile?
2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 524.04 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 58762349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).