About (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
(E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 172749499) has the molecular formula C28H30FNO9S2
and a molecular weight of 607.68 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate |
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| PubChem CID | 172749499 |
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| Molecular Formula | C28H30FNO9S2 |
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| Molecular Weight | 607.68 g/mol |
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| Exact Mass | 607.13 |
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| IUPAC Name | (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate |
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| SMILES | COc1cccc(S(=O)(=O)c2sc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C24H26FNO5S2.C4H4O4/c1-24(2,3)31-23(27)26(4)15-17-14-20(19-11-6-7-12-21(19)25)22(32-17)33(28,29)18-10-8-9-16(13-18)30-5;5-3(6)1-2-4(7)8/h6-14H,15H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | KEFQFQUVBMDKQU-WLHGVMLRSA-N |
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| XLogP | 5.47 |
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| TPSA | 147.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 607.68 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate (CID 172749499) is (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate is COc1cccc(S(=O)(=O)c2sc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is KEFQFQUVBMDKQU-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H26FNO5S2.C4H4O4/c1-24(2,3)31-23(27)26(4)15-17-14-20(19-11-6-7-12-21(19)25)22(32-17)33(28,29)18-10-8-9-16(13-18)30-5;5-3(6)1-2-4(7)8/h6-14H,15H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
(E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 607.68 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 172749499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).