About ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate
ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate (PubChem CID 158777547) has the molecular formula C30H31ClFNO4S2
and a molecular weight of 588.17 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate |
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| PubChem CID | 158777547 |
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| Molecular Formula | C30H31ClFNO4S2 |
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| Molecular Weight | 588.17 g/mol |
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| Exact Mass | 587.14 |
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| IUPAC Name | ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate |
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| SMILES | CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2cc(Cl)sc2c1 |
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| InChI | InChI=1S/C30H31ClFNO4S2/c1-5-36-28(34)16-20-8-6-7-9-25(20)37-18-19-14-22(23-17-27(31)38-26(23)15-19)21-10-12-33-24(29(21)32)11-13-39(35)30(2,3)4/h6-10,12,14-15,17H,5,11,13,16,18H2,1-4H3/t39-/m1/s1 |
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| InChIKey | TUPXJQYZATUJKD-LDLOPFEMSA-N |
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| XLogP | 7.53 |
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| TPSA | 65.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 588.17 |
| LogP ≤ 5 | 7.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate (CID 158777547) is ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2cc(Cl)sc2c1.
What is the InChIKey of ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate?
The InChIKey is TUPXJQYZATUJKD-LDLOPFEMSA-N. The full InChI is InChI=1S/C30H31ClFNO4S2/c1-5-36-28(34)16-20-8-6-7-9-25(20)37-18-19-14-22(23-17-27(31)38-26(23)15-19)21-10-12-33-24(29(21)32)11-13-39(35)30(2,3)4/h6-10,12,14-15,17H,5,11,13,16,18H2,1-4H3/t39-/m1/s1.
What are the key properties of ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate has a molecular weight of 588.17 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 158777547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).