About ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate
ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate (PubChem CID 23138942) has the molecular formula C27H31FN2O4S
and a molecular weight of 498.62 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate |
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| PubChem CID | 23138942 |
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| Molecular Formula | C27H31FN2O4S |
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| Molecular Weight | 498.62 g/mol |
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| Exact Mass | 498.20 |
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| IUPAC Name | ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate |
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| SMILES | CCOC(=O)Cn1ccc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)c1 |
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| InChI | InChI=1S/C27H31FN2O4S/c1-3-34-25(32)17-29-12-10-19(15-29)14-21-16-30(13-11-24(21)35-18(2)31)26(27(33)20-8-9-20)22-6-4-5-7-23(22)28/h4-7,10,12,14-15,20,24,26H,3,8-9,11,13,16-17H2,1-2H3/b21-14+ |
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| InChIKey | LHBYZPOGTBEYPU-KGENOOAVSA-N |
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| XLogP | 4.65 |
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| TPSA | 68.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.62 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate (CID 23138942) is ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate is CCOC(=O)Cn1ccc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)c1.
What is the InChIKey of ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate?
The InChIKey is LHBYZPOGTBEYPU-KGENOOAVSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-3-34-25(32)17-29-12-10-19(15-29)14-21-16-30(13-11-24(21)35-18(2)31)26(27(33)20-8-9-20)22-6-4-5-7-23(22)28/h4-7,10,12,14-15,20,24,26H,3,8-9,11,13,16-17H2,1-2H3/b21-14+.
What are the key properties of ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate?
ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate has a molecular weight of 498.62 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 23138942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).