About sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate
sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate (PubChem CID 70034795) has the molecular formula C29H23ClNNaO3S
and a molecular weight of 524.02 g/mol. Its IUPAC name is sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate.
Molecular Properties
| Compound Name | sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate |
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| PubChem CID | 70034795 |
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| Molecular Formula | C29H23ClNNaO3S |
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| Molecular Weight | 524.02 g/mol |
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| Exact Mass | 523.10 |
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| IUPAC Name | sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate |
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| SMILES | C[C@@H](CSC1c2ccccc2COc2ccc(C=Cc3ccc4ccc(Cl)cc4n3)cc21)C(=O)[O-].[Na+] |
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| InChI | InChI=1S/C29H24ClNO3S.Na/c1-18(29(32)33)17-35-28-24-5-3-2-4-21(24)16-34-27-13-7-19(14-25(27)28)6-11-23-12-9-20-8-10-22(30)15-26(20)31-23;/h2-15,18,28H,16-17H2,1H3,(H,32,33);/q;+1/p-1/t18-,28?;/m0./s1 |
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| InChIKey | FAIWTCDKMLPSRR-XNLRUUJQSA-M |
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| XLogP | 3.16 |
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| TPSA | 62.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.02 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate (CID 70034795) is sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate is C[C@@H](CSC1c2ccccc2COc2ccc(C=Cc3ccc4ccc(Cl)cc4n3)cc21)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is FAIWTCDKMLPSRR-XNLRUUJQSA-M. The full InChI is InChI=1S/C29H24ClNO3S.Na/c1-18(29(32)33)17-35-28-24-5-3-2-4-21(24)16-34-27-13-7-19(14-25(27)28)6-11-23-12-9-20-8-10-22(30)15-26(20)31-23;/h2-15,18,28H,16-17H2,1H3,(H,32,33);/q;+1/p-1/t18-,28?;/m0./s1.
What are the key properties of sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate?
sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 524.02 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-3-[[2-[2-(7-chloroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 70034795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).