About (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
(3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (PubChem CID 131986337) has the molecular formula C31H28FNO3S
and a molecular weight of 513.63 g/mol. Its IUPAC name is (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.
Molecular Properties
| Compound Name | (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile |
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| PubChem CID | 131986337 |
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| Molecular Formula | C31H28FNO3S |
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| Molecular Weight | 513.63 g/mol |
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| Exact Mass | 513.18 |
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| IUPAC Name | (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile |
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| SMILES | CC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1 |
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| InChI | InChI=1S/C31H28FNO3S/c1-4-5-23(14-15-33)24-7-9-25(10-8-24)36-20-22-6-13-29-28(19-22)30(31(32)37-29)27-12-11-26(18-21(27)2)35-17-16-34-3/h6-13,18-19,23H,14,16-17,20H2,1-3H3/t23-/m0/s1 |
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| InChIKey | CTJYJNTWQVIYMN-QHCPKHFHSA-N |
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| XLogP | 7.64 |
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| TPSA | 51.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.63 |
| LogP ≤ 5 | 7.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The IUPAC name of (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (CID 131986337) is (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.
What is the SMILES notation for (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The canonical SMILES for (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is CC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The InChIKey is CTJYJNTWQVIYMN-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H28FNO3S/c1-4-5-23(14-15-33)24-7-9-25(10-8-24)36-20-22-6-13-29-28(19-22)30(31(32)37-29)27-12-11-26(18-21(27)2)35-17-16-34-3/h6-13,18-19,23H,14,16-17,20H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
(3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile has a molecular weight of 513.63 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is sourced from PubChem (CID 131986337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).