About 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683583) has the molecular formula C28H23ClFNO5S2
and a molecular weight of 572.08 g/mol. Its IUPAC name is 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 76683583 |
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| Molecular Formula | C28H23ClFNO5S2 |
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| Molecular Weight | 572.08 g/mol |
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| Exact Mass | 571.07 |
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| IUPAC Name | 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | COc1cc(-c2sc(F)cc2NC(=O)OC(C)c2cscc2Cl)ccc1-c1ccc(C2(C(=O)O)CC2)cc1 |
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| InChI | InChI=1S/C28H23ClFNO5S2/c1-15(20-13-37-14-21(20)29)36-27(34)31-22-12-24(30)38-25(22)17-5-8-19(23(11-17)35-2)16-3-6-18(7-4-16)28(9-10-28)26(32)33/h3-8,11-15H,9-10H2,1-2H3,(H,31,34)(H,32,33) |
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| InChIKey | YIDNWCPBUCPKHS-UHFFFAOYSA-N |
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| XLogP | 8.37 |
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| TPSA | 84.86 Ų |
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| H-Bond Donors | 2 |
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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 | 572.08 |
| LogP ≤ 5 | 8.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683583) is 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(-c2sc(F)cc2NC(=O)OC(C)c2cscc2Cl)ccc1-c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YIDNWCPBUCPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFNO5S2/c1-15(20-13-37-14-21(20)29)36-27(34)31-22-12-24(30)38-25(22)17-5-8-19(23(11-17)35-2)16-3-6-18(7-4-16)28(9-10-28)26(32)33/h3-8,11-15H,9-10H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 572.08 g/mol, XLogP of 8.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).