About (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
(3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268336) has the molecular formula C32H33NO5S
and a molecular weight of 543.69 g/mol. Its IUPAC name is (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
Molecular Properties
| Compound Name | (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid |
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| PubChem CID | 121268336 |
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| Molecular Formula | C32H33NO5S |
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| Molecular Weight | 543.69 g/mol |
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| Exact Mass | 543.21 |
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| IUPAC Name | (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid |
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| SMILES | CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)nc1 |
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| InChI | InChI=1S/C32H33NO5S/c1-5-6-23(17-31(34)35)24-8-12-30(33-18-24)38-19-22-7-11-29-27(16-22)28(20-39-29)26-10-9-25(15-21(26)2)37-14-13-32(3,4)36/h7-12,15-16,18,20,23,36H,13-14,17,19H2,1-4H3,(H,34,35)/t23-/m1/s1 |
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| InChIKey | VERDNTDZNSIQCH-HSZRJFAPSA-N |
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| XLogP | 6.97 |
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| TPSA | 88.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.69 |
| LogP ≤ 5 | 6.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268336) is (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)nc1.
What is the InChIKey of (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is VERDNTDZNSIQCH-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H33NO5S/c1-5-6-23(17-31(34)35)24-8-12-30(33-18-24)38-19-22-7-11-29-27(16-22)28(20-39-29)26-10-9-25(15-21(26)2)37-14-13-32(3,4)36/h7-12,15-16,18,20,23,36H,13-14,17,19H2,1-4H3,(H,34,35)/t23-/m1/s1.
What are the key properties of (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
(3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 543.69 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).