About (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane (PubChem CID 158757356) has the molecular formula C33H34O5S2
and a molecular weight of 574.76 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane.
Molecular Properties
| Compound Name | (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane |
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| PubChem CID | 158757356 |
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| Molecular Formula | C33H34O5S2 |
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| Molecular Weight | 574.76 g/mol |
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| Exact Mass | 574.18 |
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| IUPAC Name | (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-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(OC5CCOCC5)cc4C)c3c2)cc1.S |
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| InChI | InChI=1S/C33H32O5S.H2S/c1-3-4-25(18-33(34)35)24-7-5-23(6-8-24)20-37-27-10-12-32-30(19-27)31(21-39-32)29-11-9-28(17-22(29)2)38-26-13-15-36-16-14-26;/h5-12,17,19,21,25-26H,13-16,18,20H2,1-2H3,(H,34,35);1H2/t25-;/m0./s1 |
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| InChIKey | IOFVCYGGHPMRLV-UQIIZPHYSA-N |
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| XLogP | 7.71 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.76 |
| LogP ≤ 5 | 7.71 |
| 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-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?
The IUPAC name of (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane (CID 158757356) is (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-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-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?
The canonical SMILES for (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane is CC#C[C@@H](CC(=O)O)c1ccc(COc2ccc3scc(-c4ccc(OC5CCOCC5)cc4C)c3c2)cc1.S.
What is the InChIKey of (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?
The InChIKey is IOFVCYGGHPMRLV-UQIIZPHYSA-N. The full InChI is InChI=1S/C33H32O5S.H2S/c1-3-4-25(18-33(34)35)24-7-5-23(6-8-24)20-37-27-10-12-32-30(19-27)31(21-39-32)29-11-9-28(17-22(29)2)38-26-13-15-36-16-14-26;/h5-12,17,19,21,25-26H,13-16,18,20H2,1-2H3,(H,34,35);1H2/t25-;/m0./s1.
What are the key properties of (3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane?
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane has a molecular weight of 574.76 g/mol, XLogP of 7.71, 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-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane is sourced from PubChem (CID 158757356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).