About ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480380) has the molecular formula C29H25ClFNO4S2
and a molecular weight of 570.11 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate |
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| PubChem CID | 118480380 |
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| Molecular Formula | C29H25ClFNO4S2 |
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| Molecular Weight | 570.11 g/mol |
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| Exact Mass | 569.09 |
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| IUPAC Name | ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate |
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| SMILES | CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4cscc4Cl)cc3)cc2)CC1 |
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| InChI | InChI=1S/C29H25ClFNO4S2/c1-3-35-27(33)29(12-13-29)21-10-8-19(9-11-21)18-4-6-20(7-5-18)26-24(14-25(31)38-26)32-28(34)36-17(2)22-15-37-16-23(22)30/h4-11,14-17H,3,12-13H2,1-2H3,(H,32,34) |
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| InChIKey | BJKAPFZQRXSIAW-UHFFFAOYSA-N |
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| XLogP | 8.84 |
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| TPSA | 64.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.11 |
| LogP ≤ 5 | 8.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118480380) is ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4cscc4Cl)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is BJKAPFZQRXSIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFNO4S2/c1-3-35-27(33)29(12-13-29)21-10-8-19(9-11-21)18-4-6-20(7-5-18)26-24(14-25(31)38-26)32-28(34)36-17(2)22-15-37-16-23(22)30/h4-11,14-17H,3,12-13H2,1-2H3,(H,32,34).
What are the key properties of ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 570.11 g/mol, XLogP of 8.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).