About [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
[(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 67289239) has the molecular formula C30H25ClF3N3O2S
and a molecular weight of 584.06 g/mol. Its IUPAC name is [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone |
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| PubChem CID | 67289239 |
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| Molecular Formula | C30H25ClF3N3O2S |
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| Molecular Weight | 584.06 g/mol |
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| Exact Mass | 583.13 |
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| IUPAC Name | [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone |
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| SMILES | O=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3Cl)C2)C1 |
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| InChI | InChI=1S/C30H25ClF3N3O2S/c31-26-24-11-8-20(18-6-9-21(10-7-18)30(32,33)34)14-25(24)40-27(26)29(39)37-16-23(17-37)35-22-12-13-36(15-22)28(38)19-4-2-1-3-5-19/h1-11,14,22-23,35H,12-13,15-17H2/t22-/m0/s1 |
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| InChIKey | LYXUCVOLVKQHNP-QFIPXVFZSA-N |
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| XLogP | 6.57 |
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| TPSA | 52.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.06 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 67289239) is [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3Cl)C2)C1.
What is the InChIKey of [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is LYXUCVOLVKQHNP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H25ClF3N3O2S/c31-26-24-11-8-20(18-6-9-21(10-7-18)30(32,33)34)14-25(24)40-27(26)29(39)37-16-23(17-37)35-22-12-13-36(15-22)28(38)19-4-2-1-3-5-19/h1-11,14,22-23,35H,12-13,15-17H2/t22-/m0/s1.
What are the key properties of [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 584.06 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[1-[3-chloro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 67289239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).