About 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118480365) has the molecular formula C27H21ClFNO4S2
and a molecular weight of 542.05 g/mol. Its IUPAC name is 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 118480365 |
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| Molecular Formula | C27H21ClFNO4S2 |
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| Molecular Weight | 542.05 g/mol |
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| Exact Mass | 541.06 |
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| IUPAC Name | 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | CC(OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cscc1Cl |
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| InChI | InChI=1S/C27H21ClFNO4S2/c1-15(20-13-35-14-21(20)28)34-26(33)30-22-12-23(29)36-24(22)18-4-2-16(3-5-18)17-6-8-19(9-7-17)27(10-11-27)25(31)32/h2-9,12-15H,10-11H2,1H3,(H,30,33)(H,31,32) |
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| InChIKey | PNNDSVLXBCRQNA-UHFFFAOYSA-N |
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| XLogP | 8.36 |
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| TPSA | 75.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.05 |
| LogP ≤ 5 | 8.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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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]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 118480365) is 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]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]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cscc1Cl.
What is the InChIKey of 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PNNDSVLXBCRQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFNO4S2/c1-15(20-13-35-14-21(20)28)34-26(33)30-22-12-23(29)36-24(22)18-4-2-16(3-5-18)17-6-8-19(9-7-17)27(10-11-27)25(31)32/h2-9,12-15H,10-11H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 542.05 g/mol, XLogP of 8.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118480365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).