About (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
(3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane (PubChem CID 158056803) has the molecular formula C32H32O5S2
and a molecular weight of 560.74 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane.
Molecular Properties
| Compound Name | (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane |
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| PubChem CID | 158056803 |
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| Molecular Formula | C32H32O5S2 |
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| Molecular Weight | 560.74 g/mol |
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| Exact Mass | 560.17 |
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| IUPAC Name | (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane |
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| SMILES | CC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOC5)cc4C)c3c2)cc1.S |
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| InChI | InChI=1S/C32H30O5S.H2S/c1-3-4-24(16-32(33)34)23-7-5-22(6-8-23)18-36-25-10-12-31-29(17-25)30(20-38-31)28-11-9-26(15-21(28)2)37-27-13-14-35-19-27;/h5-12,15,17,20,24,27H,13-14,16,18-19H2,1-2H3,(H,33,34);1H2/t24-,27?;/m0./s1 |
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| InChIKey | FKDNOBZSISNWDS-IPYZQGFGSA-N |
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| XLogP | 7.32 |
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| TPSA | 64.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 560.74 |
| LogP ≤ 5 | 7.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?
The IUPAC name of (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane (CID 158056803) is (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane.
What is the SMILES notation for (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?
The canonical SMILES for (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane is CC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOC5)cc4C)c3c2)cc1.S.
What is the InChIKey of (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?
The InChIKey is FKDNOBZSISNWDS-IPYZQGFGSA-N. The full InChI is InChI=1S/C32H30O5S.H2S/c1-3-4-24(16-32(33)34)23-7-5-22(6-8-23)18-36-25-10-12-31-29(17-25)30(20-38-31)28-11-9-26(15-21(28)2)37-27-13-14-35-19-27;/h5-12,15,17,20,24,27H,13-14,16,18-19H2,1-2H3,(H,33,34);1H2/t24-,27?;/m0./s1.
What are the key properties of (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?
(3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane has a molecular weight of 560.74 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane is sourced from PubChem (CID 158056803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).