About 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (PubChem CID 86595671) has the molecular formula C31H40N2O5S2Si
and a molecular weight of 612.89 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.
Molecular Properties
| Compound Name | 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate |
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| PubChem CID | 86595671 |
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| Molecular Formula | C31H40N2O5S2Si |
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| Molecular Weight | 612.89 g/mol |
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| Exact Mass | 612.21 |
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| IUPAC Name | 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate |
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| SMILES | CCNC(=O)Nc1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)OCC[Si](C)(C)C)CCCCS4(=O)=O)s3)cc2)cc1 |
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| InChI | InChI=1S/C31H40N2O5S2Si/c1-5-32-30(35)33-26-14-12-24(13-15-26)23-8-10-25(11-9-23)27-16-17-28(39-27)31(18-6-7-20-40(31,36)37)22-29(34)38-19-21-41(2,3)4/h8-17H,5-7,18-22H2,1-4H3,(H2,32,33,35)/t31-/m0/s1 |
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| InChIKey | RZYPGFYYGMFKKL-HKBQPEDESA-N |
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| XLogP | 7.29 |
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| TPSA | 101.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.89 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate (CID 86595671) is 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is CCNC(=O)Nc1ccc(-c2ccc(-c3ccc([C@@]4(CC(=O)OCC[Si](C)(C)C)CCCCS4(=O)=O)s3)cc2)cc1.
What is the InChIKey of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
The InChIKey is RZYPGFYYGMFKKL-HKBQPEDESA-N. The full InChI is InChI=1S/C31H40N2O5S2Si/c1-5-32-30(35)33-26-14-12-24(13-15-26)23-8-10-25(11-9-23)27-16-17-28(39-27)31(18-6-7-20-40(31,36)37)22-29(34)38-19-21-41(2,3)4/h8-17H,5-7,18-22H2,1-4H3,(H2,32,33,35)/t31-/m0/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate?
2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate has a molecular weight of 612.89 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[(2S)-2-[5-[4-[4-(ethylcarbamoylamino)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetate is sourced from PubChem (CID 86595671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).