About 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 67741310) has the molecular formula C32H28BrF2NO2S
and a molecular weight of 608.55 g/mol. Its IUPAC name is 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid |
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| PubChem CID | 67741310 |
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| Molecular Formula | C32H28BrF2NO2S |
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| Molecular Weight | 608.55 g/mol |
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| Exact Mass | 607.10 |
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| IUPAC Name | 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid |
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| SMILES | O=C(O)CC1(CS[C@H](CCc2ccccc2Br)c2cccc(C=Cc3ccc4cc(F)c(F)cc4n3)c2)CC1 |
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| InChI | InChI=1S/C32H28BrF2NO2S/c33-26-7-2-1-5-22(26)10-13-30(39-20-32(14-15-32)19-31(37)38)24-6-3-4-21(16-24)8-11-25-12-9-23-17-27(34)28(35)18-29(23)36-25/h1-9,11-12,16-18,30H,10,13-15,19-20H2,(H,37,38)/t30-/m1/s1 |
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| InChIKey | FXPUBPDCICGXRQ-SSEXGKCCSA-N |
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| XLogP | 9.11 |
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| TPSA | 50.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.55 |
| LogP ≤ 5 | 9.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 67741310) is 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CS[C@H](CCc2ccccc2Br)c2cccc(C=Cc3ccc4cc(F)c(F)cc4n3)c2)CC1.
What is the InChIKey of 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is FXPUBPDCICGXRQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H28BrF2NO2S/c33-26-7-2-1-5-22(26)10-13-30(39-20-32(14-15-32)19-31(37)38)24-6-3-4-21(16-24)8-11-25-12-9-23-17-27(34)28(35)18-29(23)36-25/h1-9,11-12,16-18,30H,10,13-15,19-20H2,(H,37,38)/t30-/m1/s1.
What are the key properties of 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 608.55 g/mol, XLogP of 9.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 67741310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).