About 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 19850242) has the molecular formula C27H30ClNO3S
and a molecular weight of 484.06 g/mol. Its IUPAC name is 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
Molecular Properties
| Compound Name | 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride |
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| PubChem CID | 19850242 |
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| Molecular Formula | C27H30ClNO3S |
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| Molecular Weight | 484.06 g/mol |
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| Exact Mass | 483.16 |
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| IUPAC Name | 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride |
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| SMILES | Cc1ccccc1OC1CCC(NCC2CCc3sc(-c4ccccc4)cc3C2=O)C1O.Cl |
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| InChI | InChI=1S/C27H29NO3S.ClH/c1-17-7-5-6-10-22(17)31-23-13-12-21(27(23)30)28-16-19-11-14-24-20(26(19)29)15-25(32-24)18-8-3-2-4-9-18;/h2-10,15,19,21,23,27-28,30H,11-14,16H2,1H3;1H |
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| InChIKey | HPAMWWPUHAKFNQ-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 58.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 484.06 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 19850242) is 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is Cc1ccccc1OC1CCC(NCC2CCc3sc(-c4ccccc4)cc3C2=O)C1O.Cl.
What is the InChIKey of 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is HPAMWWPUHAKFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S.ClH/c1-17-7-5-6-10-22(17)31-23-13-12-21(27(23)30)28-16-19-11-14-24-20(26(19)29)15-25(32-24)18-8-3-2-4-9-18;/h2-10,15,19,21,23,27-28,30H,11-14,16H2,1H3;1H.
What are the key properties of 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 484.06 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 19850242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).